Spectrum WA000104 for Triticonazole

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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
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+
PPDBOQMNKNNODG-NTEUORMPSA-N
C17H20ClN3O
317.12948994
ClC1=CC=C(C=C1)C=C2CCC(C)(C)C2(O)CN3N=CN=C3

Mass Spectral Metadata

NameValue
[M+H]+
117.7615215339907 ppm
-0.037459939999962444 Da
WA000104
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
317.12949
QuattroPremier XE, Waters
LC-ESI-QQ
MS2
10 V
ignore rel.int. < 5
positive
0.792107361707046
0.5713846812931979
318.1