CID 14071568

117528-23-1

Structural Information

Molecular Formula

C₈H₈ClNO₂

SMILES

C1=CC(=NC=C1CCC(=O)O)Cl

InChI

InChI=1S/C8H8ClNO2/c9-7-3-1-6(5-10-7)2-4-8(11)12/h1,3,5H,2,4H2,(H,11,12)

InChIKey

MQMSQJZCCYCXSO-UHFFFAOYSA-N

Compound name

3-(6-chloropyridin-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 185.02435 Da
Monoisotopic Mass: 1.6
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]+	186.03163	135.1
[M+Na]+	208.01357	148.5
[M+NH4]+	203.05817	143.0
[M+K]+	223.98751	142.3
[M-H]-	184.01707	135.8
[M+Na-2H]-	205.99902	141.6
[M]+	185.02380	137.3
[M]-	185.02490	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe