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

191
References

5299
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 180.6
[M+Na]+ 379.08199 196.7
[M+NH4]+ 374.12659 188.2
[M+K]+ 395.05593 188.9
[M-H]- 355.08549 185.2
[M+Na-2H]- 377.06744 188.4
[M]+ 356.09222 184.6
[M]- 356.09332 184.6
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

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