CID 39

13031-04-4

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CC1(COC(=O)C1=O)C

InChI

InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3

InChIKey

HRTOQFBQOFIFEE-UHFFFAOYSA-N

Compound name

4,4-dimethyloxolane-2,3-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 504
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	122.9
[M+Na]+	151.03657	133.5
[M+NH4]+	146.08117	132.3
[M+K]+	167.01051	129.3
[M-H]-	127.04007	124.5
[M+Na-2H]-	149.02202	127.8
[M]+	128.04680	124.8
[M]-	128.04790	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe