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

5463
Patents

356.09277 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.100046 180.5
[M+Na]+ 379.081988 190.4
[M-H]- 355.085494 187.5
[M+NH4]+ 374.126593 194.0
[M+K]+ 395.055928 185.0
[M+H-H2O]+ 339.090030 172.3
[M+HCOO]- 401.090971 197.0
[M+CH3COO]- 415.106621 217.7
[M+Na-2H]- 377.067436 183.3
[M]+ 356.09222142 185.9
[M]- 356.09331858 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

literature stripe

Patent stripe

patents stripe