Spectrum CCMSLIB00000078151 for Voriconazole

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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
137234-62-9, 173967-54-9
C16H14F3N5O
349.115044728
FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)C(C=3N=CN=CC3F)C
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
BCEHBSKCWLPMDN-MGPLVRAMSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
349.115
1
Plate2_61_88_GG8_01_16496.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.901026105299269
0.619208670653859
350.122
[M+H]+
2.898212622950914 ppm
-0.0010147279999728198 Da