CID 544615

4,4-dimethylcyclopentane-1,3-dione

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CC1(CC(=O)CC1=O)C

InChI

InChI=1S/C7H10O2/c1-7(2)4-5(8)3-6(7)9/h3-4H2,1-2H3

InChIKey

VBBOTNFXUMPCFP-UHFFFAOYSA-N

Compound name

4,4-dimethylcyclopentane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 126.06808 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]+	127.07536	125.3
[M+Na]+	149.05730	135.8
[M+NH4]+	144.10190	135.2
[M+K]+	165.03124	130.4
[M-H]-	125.06080	126.0
[M+Na-2H]-	147.04275	130.8
[M]+	126.06753	126.9
[M]-	126.06863	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe