CID 5275528

Chembl150488

Structural Information

Molecular Formula

C₁₇H₁₁BrClNO₂

SMILES

CC1=CC2=C(C(=C1)Cl)N=C(C=C2C(=O)O)C3=CC=C(C=C3)Br

InChI

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

InChIKey

DGNPBMMKWKJHTC-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-8-chloro-6-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