CID 34228

4-pyridineacetic acid

Structural Information

Molecular Formula

SMILES

C1=CN=CC=C1CC(=O)O

InChI

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

InChIKey

PAEXAIBDCHBNDC-UHFFFAOYSA-N

Compound name

2-pyridin-4-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 2750
Patents: 137.04768 Da
Monoisotopic Mass: 0.0
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]+	138.054956	125.1
[M+Na]+	160.036898	132.9
[M-H]-	136.040404	126.2
[M+NH4]+	155.081503	144.6
[M+K]+	176.010838	131.4
[M+H-H2O]+	120.044940	119.0
[M+HCOO]-	182.045881	147.2
[M+CH3COO]-	196.061531	169.2
[M+Na-2H]-	158.022346	132.8
[M]+	137.04713142	124.4
[M]-	137.04822858	124.4

Literature stripe

literature stripe

Patent stripe

patents stripe