CID 54682505

Dtxsid00162016

Structural Information

Molecular Formula

C₂₁H₁₄ClNO₃

SMILES

C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=C(C4=C(C=C(C=C4)Cl)NC3=O)O

InChI

InChI=1S/C21H14ClNO3/c22-14-9-10-17-18(12-14)23-21(25)19(20(17)24)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H2,23,24,25)

InChIKey

FLVRDMUHUXVRET-UHFFFAOYSA-N

Compound name

7-chloro-4-hydroxy-3-(3-phenoxyphenyl)-1H-quinolin-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 83
References: 104
Patents: 363.06622 Da
Monoisotopic Mass: 4.5
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]+	364.07350	182.8
[M+Na]+	386.05544	193.3
[M-H]-	362.05894	190.0
[M+NH4]+	381.10004	194.2
[M+K]+	402.02938	184.9
[M+H-H2O]+	346.06348	173.4
[M+HCOO]-	408.06442	197.3
[M+CH3COO]-	422.08007	193.1
[M+Na-2H]-	384.04089	187.6
[M]+	363.06567	185.0
[M]-	363.06677	185.0

Literature stripe

literature stripe

Patent stripe

patents stripe