Spectrum CCMSLIB00000078101 for Fluconazole

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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
86386-73-4, 155347-36-7 (H2O), 159532-41-9 (methanesulfonate)
C13H12F2N6O
306.10406544399996
FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)CN3N=CN=C3
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
RFHAOTPXVQNOHP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
306.104
1
Plate2_21_40_GG6_01_16494.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.663513109993168
0.6300476794025921
307.111
[M+H]+
3.3715627247716817 ppm
-0.001035443999967356 Da