CID 11630522

Chembl382680

Structural Information

Molecular Formula
C17H13NO3
SMILES
C1=CC=C(C=C1)CC2=CC3=C(C=C2)NC=C(C3=O)C(=O)O
InChI
InChI=1S/C17H13NO3/c19-16-13-9-12(8-11-4-2-1-3-5-11)6-7-15(13)18-10-14(16)17(20)21/h1-7,9-10H,8H2,(H,18,19)(H,20,21)
InChIKey
VKNMKLOFAQHPSM-UHFFFAOYSA-N
Compound name
6-benzyl-4-oxo-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

279.08954 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09682 161.9
[M+Na]+ 302.07876 170.4
[M-H]- 278.08226 165.9
[M+NH4]+ 297.12336 175.9
[M+K]+ 318.05270 164.4
[M+H-H2O]+ 262.08680 153.7
[M+HCOO]- 324.08774 180.5
[M+CH3COO]- 338.10339 172.9
[M+Na-2H]- 300.06421 167.4
[M]+ 279.08899 160.9
[M]- 279.09009 160.9
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