CID 3899

Leflunomide

Structural Information

Molecular Formula
C12H9F3N2O2
SMILES
CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F
InChI
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)
InChIKey
VHOGYURTWQBHIL-UHFFFAOYSA-N
Compound name
5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2621
References

74132
Patents

270.0616 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06888 155.0
[M+Na]+ 293.05082 164.1
[M-H]- 269.05432 157.9
[M+NH4]+ 288.09542 170.2
[M+K]+ 309.02476 161.6
[M+H-H2O]+ 253.05886 145.3
[M+HCOO]- 315.05980 174.5
[M+CH3COO]- 329.07545 197.0
[M+Na-2H]- 291.03627 159.3
[M]+ 270.06105 152.8
[M]- 270.06215 152.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.