CID 14071571

2-(6-chloropyridin-3-yl)acetic acid

Structural Information

Molecular Formula

C₇H₆ClNO₂

SMILES

C1=CC(=NC=C1CC(=O)O)Cl

InChI

InChI=1S/C7H6ClNO2/c8-6-2-1-5(4-9-6)3-7(10)11/h1-2,4H,3H2,(H,10,11)

InChIKey

XWVPSJPQWOVRHJ-UHFFFAOYSA-N

Compound name

2-(6-chloro-3-pyridinyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 611
Patents: 171.00871 Da
Monoisotopic Mass: 1.3
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]+	172.015986	129.5
[M+Na]+	193.997928	139.1
[M-H]-	170.001434	130.8
[M+NH4]+	189.042533	148.9
[M+K]+	209.971868	135.6
[M+H-H2O]+	154.005970	124.5
[M+HCOO]-	216.006911	147.1
[M+CH3COO]-	230.022561	174.2
[M+Na-2H]-	191.983376	136.1
[M]+	171.00816142	131.2
[M]-	171.00925858	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe