CID 10601

2-acetylbutyrolactone

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CC(=O)C1CCOC1=O

InChI

InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3

InChIKey

OMQHDIHZSDEIFH-UHFFFAOYSA-N

Compound name

3-acetyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 19
References: 5958
Patents: 128.04735 Da
Monoisotopic Mass: 0.1
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]+	129.05463	124.2
[M+Na]+	151.03657	134.0
[M+NH4]+	146.08117	132.0
[M+K]+	167.01051	131.9
[M-H]-	127.04007	125.5
[M+Na-2H]-	149.02202	127.3
[M]+	128.04680	125.6
[M]-	128.04790	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe