Spectrum CCMSLIB00000078065 for Leflunomide

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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
75706-12-6, 210165-51-8
C12H9F3N2O2
270.06161218799997
O=C(NC1=CC=C(C=C1)C(F)(F)F)C=2C=NOC2C
InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
VHOGYURTWQBHIL-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
270.062
1
Plate1_61_88_GG4_01_16491.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
3.0311067623676724
0.6151716465296965
271.069
[M+H]+
2.147748359100528 ppm
-5.821879999530211E-4 Da