CID 5275527

Chembl151769

Structural Information

Molecular Formula

C₁₇H₁₁BrClNO₂

SMILES

CC1=CC(=CC2=C1C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)O)Cl

InChI

InChI=1S/C17H11BrClNO2/c1-9-6-12(19)7-15-16(9)13(17(21)22)8-14(20-15)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)

InChIKey

GLZCFQBZWMFBMI-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-7-chloro-5-methylquinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 374.96616 Da
Monoisotopic Mass: 5.1
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]+	375.97344	174.2
[M+Na]+	397.95538	187.9
[M-H]-	373.95888	182.3
[M+NH4]+	392.99998	190.5
[M+K]+	413.92932	173.8
[M+H-H2O]+	357.96342	173.4
[M+HCOO]-	419.96436	187.2
[M+CH3COO]-	433.98001	187.4
[M+Na-2H]-	395.94083	179.1
[M]+	374.96561	195.8
[M]-	374.96671	195.8

Literature stripe

literature stripe

Patent stripe

patents stripe