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: 47
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]+	117.054616	119.1
[M+Na]+	139.036558	125.8
[M-H]-	115.040064	121.9
[M+NH4]+	134.081163	139.6
[M+K]+	155.010498	126.6
[M+H-H2O]+	99.044600	114.4
[M+HCOO]-	161.045541	139.1
[M+CH3COO]-	175.061191	163.9
[M+Na-2H]-	137.022006	126.4
[M]+	116.04679142	116.0
[M]-	116.04788858	116.0

Literature stripe

literature stripe

Patent stripe

patents stripe