CID 54677946

Laquinimod

Structural Information

Molecular Formula
C19H17ClN2O3
SMILES
CCN(C1=CC=CC=C1)C(=O)C2=C(C3=C(C=CC=C3Cl)N(C2=O)C)O
InChI
InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3
InChIKey
GKWPCEFFIHSJOE-UHFFFAOYSA-N
Compound name
5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

192
References

5414
Patents

356.09277 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10005 180.5
[M+Na]+ 379.08199 190.4
[M-H]- 355.08549 187.5
[M+NH4]+ 374.12659 194.0
[M+K]+ 395.05593 185.0
[M+H-H2O]+ 339.09003 172.3
[M+HCOO]- 401.09097 197.0
[M+CH3COO]- 415.10662 217.7
[M+Na-2H]- 377.06744 183.3
[M]+ 356.09222 185.9
[M]- 356.09332 185.9
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.