CID 12514401

72250-01-2

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

C1COCC(C1=O)O

InChI

InChI=1S/C5H8O3/c6-4-1-2-8-3-5(4)7/h5,7H,1-3H2

InChIKey

AONISXKJRMECRD-UHFFFAOYSA-N

Compound name

3-hydroxyoxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 116.04734 Da
Monoisotopic Mass: -1.0
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]+	117.05462	120.0
[M+Na]+	139.03656	130.8
[M+NH4]+	134.08116	128.2
[M+K]+	155.01050	126.6
[M-H]-	115.04006	122.1
[M+Na-2H]-	137.02201	124.3
[M]+	116.04679	121.8
[M]-	116.04789	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe