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
9
Annotation Hits

2621
References

74909
Patents

270.0616 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.068876 155.0
[M+Na]+ 293.050818 164.1
[M-H]- 269.054324 157.9
[M+NH4]+ 288.095423 170.2
[M+K]+ 309.024758 161.6
[M+H-H2O]+ 253.058860 145.3
[M+HCOO]- 315.059801 174.5
[M+CH3COO]- 329.075451 197.0
[M+Na-2H]- 291.036266 159.3
[M]+ 270.06105142 152.8
[M]- 270.06214858 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

literature stripe

Patent stripe

patents stripe