MassBank of North America

Spectrum WA000067 for Cyazofamid

Rating: ★★★★☆

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

SPLASH:
splash10-0a4i-1911000000-fa252d84612b51f4a9b9
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	324.044774336
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	WA000067
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	40 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	3.9246054010333618
normalized entropy Create New Query Add to Query	0.7919173440513408
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	268.3633634741867 ppm
mass error Create New Query Add to Query	0.08725566399999707 Da