CID 2735816

3-chloroisonicotinic acid

Structural Information

Molecular Formula

C₆H₄ClNO₂

SMILES

C1=CN=CC(=C1C(=O)O)Cl

InChI

InChI=1S/C6H4ClNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)

InChIKey

MYAZXWFEMDJTFE-UHFFFAOYSA-N

Compound name

3-chloropyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 532
Patents: 156.99306 Da
Monoisotopic Mass: 1.0
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]+	158.00034	126.0
[M+Na]+	179.98228	139.8
[M+NH4]+	175.02688	134.3
[M+K]+	195.95622	134.1
[M-H]-	155.98578	126.7
[M+Na-2H]-	177.96773	133.1
[M]+	156.99251	128.3
[M]-	156.99361	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe