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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe