CID 921795

51505-10-3

Structural Information

Molecular Formula
C17H12ClNO3
SMILES
C1=CC=C(C=C1)C2=C(C(=O)NC3=C2C=C(C=C3)Cl)CC(=O)O
InChI
InChI=1S/C17H12ClNO3/c18-11-6-7-14-12(8-11)16(10-4-2-1-3-5-10)13(9-15(20)21)17(22)19-14/h1-8H,9H2,(H,19,22)(H,20,21)
InChIKey
SHDUUQWYFNJIAG-UHFFFAOYSA-N
Compound name
2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

1
Patents

313.05057 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.05785 167.3
[M+Na]+ 336.03979 177.6
[M-H]- 312.04329 171.5
[M+NH4]+ 331.08439 181.2
[M+K]+ 352.01373 170.1
[M+H-H2O]+ 296.04783 160.1
[M+HCOO]- 358.04877 181.5
[M+CH3COO]- 372.06442 178.4
[M+Na-2H]- 334.02524 171.7
[M]+ 313.05002 169.2
[M]- 313.05112 169.2
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.