CID 1016084

Chembl357572

Structural Information

Molecular Formula

C₁₆H₉BrINO₂

SMILES

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

InChI

InChI=1S/C16H9BrINO2/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,(H,20,21)

InChIKey

CLZXCWTYHJAVPT-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-6-iodoquinoline-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 452.88614 Da
Monoisotopic Mass: 4.7
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]+	453.89342	175.1
[M+Na]+	475.87536	180.0
[M-H]-	451.87886	175.7
[M+NH4]+	470.91996	186.5
[M+K]+	491.84930	173.4
[M+H-H2O]+	435.88340	169.7
[M+HCOO]-	497.88434	187.8
[M+CH3COO]-	511.89999	183.7
[M+Na-2H]-	473.86081	170.1
[M]+	452.88559	190.1
[M]-	452.88669	190.1

Literature stripe

literature stripe

Patent stripe

patents stripe