CID 129041023

Desmethyl-laquinimod

Structural Information

Molecular Formula
C18H15ClN2O3
SMILES
CCN(C1=CC=CC=C1)C(=O)C2=C(C3=C(C=CC=C3Cl)NC2=O)O
InChI
InChI=1S/C18H15ClN2O3/c1-2-21(11-7-4-3-5-8-11)18(24)15-16(22)14-12(19)9-6-10-13(14)20-17(15)23/h3-10H,2H2,1H3,(H2,20,22,23)
InChIKey
PRSDPSUTNKQSOJ-UHFFFAOYSA-N
Compound name
5-chloro-N-ethyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

342.07712 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.08440 176.5
[M+Na]+ 365.06634 191.9
[M+NH4]+ 360.11094 183.8
[M+K]+ 381.04028 184.4
[M-H]- 341.06984 180.5
[M+Na-2H]- 363.05179 184.1
[M]+ 342.07657 180.1
[M]- 342.07767 180.1
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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