Spectrum CCMSLIB00001058839 for Pesticide5_Prothioconazole_C14H15Cl2N3OS_Redigo

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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
178928-70-6
n/a
InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
C14H15Cl2N3OS
343.03128846
S=C1N=CNN1CC(O)(CC=2C=CC=CC2Cl)C3(Cl)CC3
MNHVNIJQQRJYDH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
0.5430611934935983
Maxis HD qTOF
343.031
1
positive
Pesticide_mix5_BA5_01_8695.mzXML
MS2
GNPS-COLLECTIONS-PESTICIDES-POSITIVE
mwang87, Dorrestein/Touboul, lfnothias
3.457383039686758
344.038
[M+H]+
3.6579098819726106 ppm
-0.001258459999974093 Da