CID 12647151

3-(acetyloxy)propanoic acid

Structural Information

Molecular Formula

C₅H₈O₄

SMILES

CC(=O)OCCC(=O)O

InChI

InChI=1S/C5H8O4/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8)

InChIKey

RFEXARYJXBYPLD-UHFFFAOYSA-N

Compound name

3-acetyloxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 403
Patents: 132.04225 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]+	133.04953	124.0
[M+Na]+	155.03147	131.4
[M-H]-	131.03497	123.3
[M+NH4]+	150.07607	145.2
[M+K]+	171.00541	132.1
[M+H-H2O]+	115.03951	119.8
[M+HCOO]-	177.04045	146.1
[M+CH3COO]-	191.05610	168.6
[M+Na-2H]-	153.01692	128.7
[M]+	132.04170	126.1
[M]-	132.04280	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe