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

10
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 175.8
[M+Na]+ 365.06634 184.8
[M-H]- 341.06984 181.2
[M+NH4]+ 360.11094 188.8
[M+K]+ 381.04028 178.6
[M+H-H2O]+ 325.07438 167.9
[M+HCOO]- 387.07532 191.1
[M+CH3COO]- 401.09097 211.2
[M+Na-2H]- 363.05179 179.4
[M]+ 342.07657 178.6
[M]- 342.07767 178.6
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.