CID 1907672

355433-73-7

Structural Information

Molecular Formula

C₂₂H₁₃BrClNO₂

SMILES

C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)OC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H13BrClNO2/c23-15-7-5-14(6-8-15)21-13-19(18-3-1-2-4-20(18)25-21)22(26)27-17-11-9-16(24)10-12-17/h1-13H

InChIKey

VLIHRKXNRHFMPE-UHFFFAOYSA-N

Compound name

(4-chlorophenyl) 2-(4-bromophenyl)quinoline-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 436.9818 Da
Monoisotopic Mass: 6.6
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]+	437.989076	193.6
[M+Na]+	459.971018	205.5
[M-H]-	435.974524	204.8
[M+NH4]+	455.015623	207.1
[M+K]+	475.944958	191.7
[M+H-H2O]+	419.979060	190.7
[M+HCOO]-	481.980001	207.3
[M+CH3COO]-	495.995651	205.5
[M+Na-2H]-	457.956466	198.7
[M]+	436.98125142	215.3
[M]-	436.98234858	215.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.