CID 108

3-pyridineacetic acid

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)CC(=O)O

InChI

InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)

InChIKey

WGNUNYPERJMVRM-UHFFFAOYSA-N

Compound name

2-pyridin-3-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 20
References: 3964
Patents: 137.04768 Da
Monoisotopic Mass: -0.1
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]+	138.05496	126.0
[M+Na]+	160.03690	138.4
[M+NH4]+	155.08150	133.8
[M+K]+	176.01084	133.0
[M-H]-	136.04040	126.6
[M+Na-2H]-	158.02235	132.9
[M]+	137.04713	127.7
[M]-	137.04823	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe