CID 20137907

5-bromo-2-chloroisonicotinic acid

Structural Information

Molecular Formula

C₆H₃BrClNO₂

SMILES

C1=C(C(=CN=C1Cl)Br)C(=O)O

InChI

InChI=1S/C6H3BrClNO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H,10,11)

InChIKey

YRPRNBZLQPBYDS-UHFFFAOYSA-N

Compound name

5-bromo-2-chloropyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 230
Patents: 234.90356 Da
Monoisotopic Mass: 2.0
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]+	235.910836	132.5
[M+Na]+	257.892778	146.5
[M-H]-	233.896284	137.0
[M+NH4]+	252.937383	153.2
[M+K]+	273.866718	134.1
[M+H-H2O]+	217.900820	133.7
[M+HCOO]-	279.901761	148.2
[M+CH3COO]-	293.917411	183.0
[M+Na-2H]-	255.878226	140.2
[M]+	234.90301142	152.7
[M]-	234.90410858	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe