CID 21885350

2-oxo-3-ethyl-4-butanolide

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CCC1COC(=O)C1=O

InChI

InChI=1S/C6H8O3/c1-2-4-3-9-6(8)5(4)7/h4H,2-3H2,1H3

InChIKey

PSCSASSBTXTFAN-UHFFFAOYSA-N

Compound name

4-ethyloxolane-2,3-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 82
Patents: 128.04735 Da
Monoisotopic Mass: 0.6
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	121.0
[M+Na]+	151.03657	130.0
[M-H]-	127.04007	125.7
[M+NH4]+	146.08117	143.9
[M+K]+	167.01051	130.6
[M+H-H2O]+	111.04461	117.0
[M+HCOO]-	173.04555	144.5
[M+CH3COO]-	187.06120	169.6
[M+Na-2H]-	149.02202	126.5
[M]+	128.04680	122.0
[M]-	128.04790	122.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe