Spectrum CCMSLIB00001058711 for Pesticide1_Temephos_C16H20O6P2S3_O,O,O',O'-Tetramethyl O,O'-(sulfanediyldi-4,1-phenylene) bis(phosphorothioate)

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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
3383-96-8
n/a
InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3
C16H20O6P2S3
465.98972461999995
S=P(OC1=CC=C(SC2=CC=C(OP(=S)(OC)OC)C=C2)C=C1)(OC)OC
WWJZWCUNLNYYAU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
commercial
Q-Exactive Plus Orbitrap Res 70k
465.99
1
positive
Pesticide_Mix1_pos.mzXML
MS2
GNPS-COLLECTIONS-PESTICIDES-POSITIVE
mwang87, Dorrestein/Touboul, lfnothias
3.2665074376884893
0.6545539651898155
466.997
[M+H]+
1.487418548584607 ppm
-6.946199999333658E-4 Da