Spectrum WA000073 for Simeconazole

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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/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
YABFPHSQTSFWQB-UHFFFAOYSA-N
C14H20FN3OSi
293.13596701
FC1=CC=C(C=C1)C(O)(CN2N=CN=C2)C[Si](C)(C)C

Mass Spectral Metadata

NameValue
WA000073
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
293.13597
QuattroPremier XE, Waters
LC-ESI-QQ
MS2
10 V
ignore rel.int. < 5
positive
0.3287777151790118
0.29926637319668226
294.19
[M+H]+
156.5756483904817 ppm
0.04606298999999581 Da