Spectrum CCMSLIB00001058777 for Pesticide5_Carboxin_C12H13NO2S_Vitavax

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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
5234-68-4
n/a
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
C12H13NO2S
235.066699656
OC(=NC=1C=CC=CC1)C=2SCCOC2C
GYSSRZJIHXQEHQ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
Maxis HD qTOF
235.067
1
positive
Pesticide_mix5_BA5_01_8695.mzXML
MS2
GNPS-COLLECTIONS-PESTICIDES-POSITIVE
mwang87, Dorrestein/Touboul, lfnothias
3.0440372604426984
0.8144211691564006
258.056
[M+Na]+
1.8199770592702162 ppm
-4.696560000070349E-4 Da