CID 54684141

Teriflunomide

Structural Information

Molecular Formula
C12H9F3N2O2
SMILES
C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O
InChI
InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
InChIKey
UTNUDOFZCWSZMS-YFHOEESVSA-N
Compound name
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

649
References

8096
Patents

270.0616 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06888 162.1
[M+Na]+ 293.05082 168.9
[M+NH4]+ 288.09542 162.6
[M+K]+ 309.02476 162.0
[M-H]- 269.05432 150.7
[M+Na-2H]- 291.03627 161.5
[M]+ 270.06105 158.6
[M]- 270.06215 158.6
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