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

659
References

10433
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 159.6
[M+Na]+ 293.05082 167.4
[M-H]- 269.05432 157.7
[M+NH4]+ 288.09542 172.9
[M+K]+ 309.02476 164.1
[M+H-H2O]+ 253.05886 144.8
[M+HCOO]- 315.05980 172.8
[M+CH3COO]- 329.07545 207.2
[M+Na-2H]- 291.03627 160.0
[M]+ 270.06105 148.7
[M]- 270.06215 148.7
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.