CID 61209

3-methylcyclopentane-1,2-dione

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CC1CCC(=O)C1=O

InChI

InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3

InChIKey

OACYKCIZDVVNJL-UHFFFAOYSA-N

Compound name

3-methylcyclopentane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 24
References: 2736
Patents: 112.05243 Da
Monoisotopic Mass: 0.2
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]+	113.05971	121.0
[M+Na]+	135.04165	131.7
[M+NH4]+	130.08625	129.7
[M+K]+	151.01559	128.1
[M-H]-	111.04515	121.9
[M+Na-2H]-	133.02710	125.2
[M]+	112.05188	122.5
[M]-	112.05298	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe