Spectrum CCMSLIB00001058290 for Pesticide3_Thiobencarb_C12H16ClNOS_S-(4-Chlorobenzyl) diethylcarbamothioate

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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.

Compound Metadata

NameValue
n/a
28249-77-6
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3
C12H16ClNOS
257.064112812
O=C(SCC1=CC=C(Cl)C=C1)N(CC)CC
QHTQREMOGMZHJV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
commercial
Q-Exactive Plus Orbitrap Res 14k
257.064
1
positive
Pesticide_Mix3_pos_14k.mzXML
MS2
GNPS-COLLECTIONS-PESTICIDES-POSITIVE
mwang87, Dorrestein/Touboul, lfnothias
0.5768447697298797
0.21301110647620075
258.071
[M+H]+
4.195791080721303 ppm
-0.0010828119999928276 Da