CID 5275532

Chembl348184

Structural Information

Molecular Formula

C₁₇H₁₁Br₂NO₂

SMILES

CC1=C(C=CC2=C1N=C(C=C2C(=O)O)C3=CC=C(C=C3)Br)Br

InChI

InChI=1S/C17H11Br2NO2/c1-9-14(19)7-6-12-13(17(21)22)8-15(20-16(9)12)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)

InChIKey

JTYPFFVADGWNGS-UHFFFAOYSA-N

Compound name

7-bromo-2-(4-bromophenyl)-8-methylquinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 418.91565 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]+	419.92293	168.3
[M+Na]+	441.90487	178.8
[M-H]-	417.90837	176.2
[M+NH4]+	436.94947	182.8
[M+K]+	457.87881	163.4
[M+H-H2O]+	401.91291	175.4
[M+HCOO]-	463.91385	180.9
[M+CH3COO]-	477.92950	180.5
[M+Na-2H]-	439.89032	173.2
[M]+	418.91510	202.8
[M]-	418.91620	202.8

Literature stripe

literature stripe

Patent stripe

patents stripe