CID 97053212

2-(4-hydroxypyridin-3-yl)acetic acid

Structural Information

Molecular Formula

SMILES

C1=CNC=C(C1=O)CC(=O)O

InChI

InChI=1S/C7H7NO3/c9-6-1-2-8-4-5(6)3-7(10)11/h1-2,4H,3H2,(H,8,9)(H,10,11)

InChIKey

IKKDNONKIDCTAP-UHFFFAOYSA-N

Compound name

2-(4-oxo-1H-pyridin-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 153.04259 Da
Monoisotopic Mass: -0.4
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]+	154.049866	127.5
[M+Na]+	176.031808	136.1
[M-H]-	152.035314	127.6
[M+NH4]+	171.076413	145.9
[M+K]+	192.005748	133.5
[M+H-H2O]+	136.039850	121.8
[M+HCOO]-	198.040791	148.5
[M+CH3COO]-	212.056441	169.1
[M+Na-2H]-	174.017256	133.9
[M]+	153.04204142	126.1
[M]-	153.04313858	126.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe