CID 50998560

1225547-21-6

Structural Information

Molecular Formula

C₁₂H₈ClNO₂

SMILES

C1=CC(=CC(=C1)Cl)C2=CN=C(C=C2)C(=O)O

InChI

InChI=1S/C12H8ClNO2/c13-10-3-1-2-8(6-10)9-4-5-11(12(15)16)14-7-9/h1-7H,(H,15,16)

InChIKey

MJNAVDGXYYXWIU-UHFFFAOYSA-N

Compound name

5-(3-chlorophenyl)pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 233.02435 Da
Monoisotopic Mass: 3.0
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]+	234.031626	146.1
[M+Na]+	256.013568	155.8
[M-H]-	232.017074	150.6
[M+NH4]+	251.058173	162.8
[M+K]+	271.987508	150.5
[M+H-H2O]+	216.021610	139.4
[M+HCOO]-	278.022551	163.4
[M+CH3COO]-	292.038201	186.2
[M+Na-2H]-	253.999016	151.9
[M]+	233.02380142	147.7
[M]-	233.02489858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe