MassBank of North America

Spectrum CCMSLIB00001058322 for Pesticide2_Thidiazuron_C9H8N4OS_1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-0udi-0920000000-5178a42519d385b02d03
Submitter:
GNPS Team

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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      N-phenylureas

Compound Metadata

Name	Value
cas number Create New Query Add to Query	51707-55-2
pubmed id Create New Query Add to Query	n/a
InChI Create New Query Add to Query	InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
molecular formula Create New Query Add to Query	C9H8N4OS
total exact mass Create New Query Add to Query	220.041881876
SMILES Create New Query Add to Query	OC(=NC=1C=CC=CC1)NC=2SN=NC2
InChIKey Create New Query Add to Query	HFCYZXMHUIHAQI-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	commercial
instrument Create New Query Add to Query	Q-Exactive Plus Orbitrap Res 70k
exact mass Create New Query Add to Query	220.042
charge state Create New Query Add to Query	1
ionization mode Create New Query Add to Query	positive
source file Create New Query Add to Query	Pesticide_Mix2_pos.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-COLLECTIONS-PESTICIDES-POSITIVE
author Create New Query Add to Query	mwang87, Dorrestein/Touboul, lfnothias
spectral entropy Create New Query Add to Query	1.116445341178414
normalized entropy Create New Query Add to Query	0.33155546692281523
precursor m/z Create New Query Add to Query	221.049
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.8537880740672246 ppm
mass error Create New Query Add to Query	-8.51875999984486E-4 Da