Spectrum CCMSLIB00001058850 for Pesticide6_Triticonazole_C17H20ClN3O_(5E)-5-(4-Chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol

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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
131983-72-7
n/a
InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+
C17H20ClN3O
317.12948994
ClC1=CC=C(C=C1)C=C2CCC(C)(C)C2(O)CN3N=CN=C3
PPDBOQMNKNNODG-NTEUORMPSA-N

Mass Spectral Metadata

NameValue
Q-Exactive Plus Orbitrap Res 70k
317.129
1
positive
Pesticide_Mix6_pos.mzXML
MS2
GNPS-COLLECTIONS-PESTICIDES-POSITIVE
mwang87, Dorrestein/Touboul, lfnothias
0.73508446341499
0.19092370980491744
318.136
[M+H]+
4.589043679310357 ppm
-0.0014599399999610796 Da