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

7
Annotation Hits: 2610
References: 62784
Patents: 270.0616 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	271.06888	161.2
[M+Na]+	293.05082	169.9
[M+NH4]+	288.09542	165.6
[M+K]+	309.02476	167.3
[M-H]-	269.05432	160.0
[M+Na-2H]-	291.03627	165.2
[M]+	270.06105	161.7
[M]-	270.06215	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe