MassBank of North America

Spectrum WA000065 for Cyazofamid

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0a4i-0900000000-b128db8be84921665105
Submitter:
Nihon Waters

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Organoheterocyclic compounds
  - Class
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    Azoles
    - Subclass
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      Imidazoles
      - Intermediate Parent 1
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        Substituted imidazoles

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
InChIKey Create New Query Add to Query	YXKMMRDKEKCERS-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C13H13ClN4O2S
total exact mass Create New Query Add to Query	324.04477433600005
SMILES Create New Query Add to Query	N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C

External Identifier	Value
cas Create New Query Add to Query	120116-88-3

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	WA000065
date Create New Query Add to Query	2016.01.19 (Created 2007.08.01, modified 2011.05.06)
author Create New Query Add to Query	Nihon Waters K.K.
license Create New Query Add to Query	CC BY-NC
exact mass Create New Query Add to Query	324.04477
instrument Create New Query Add to Query	QuattroPremier XE, Waters
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	20 V
find peak Create New Query Add to Query	ignore rel.int. < 5
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.5218842645997673
normalized entropy Create New Query Add to Query	0.2681954584866768
precursor m/z Create New Query Add to Query	325.14
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	268.36336347401186 ppm
mass error Create New Query Add to Query	0.08725566399994023 Da