CID 5275524

Chembl356452

Structural Information

Molecular Formula

C₁₆H₁₁BrN₂O₂

SMILES

C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)N)C(=C2)C(=O)O)Br

InChI

InChI=1S/C16H11BrN2O2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,18H2,(H,20,21)

InChIKey

MQSHNAJWQYMTOJ-UHFFFAOYSA-N

Compound name

6-amino-2-(4-bromophenyl)quinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 342.0004 Da
Monoisotopic Mass: 3.4
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]+	343.00768	169.9
[M+Na]+	364.98962	181.1
[M-H]-	340.99312	177.3
[M+NH4]+	360.03422	185.5
[M+K]+	380.96356	168.1
[M+H-H2O]+	324.99766	167.8
[M+HCOO]-	386.99860	187.8
[M+CH3COO]-	401.01425	182.5
[M+Na-2H]-	362.97507	175.6
[M]+	341.99985	187.0
[M]-	342.00095	187.0

Literature stripe

literature stripe

Patent stripe

patents stripe