CID 12511

1,4-cyclohexanedione

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

C1CC(=O)CCC1=O

InChI

InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2

InChIKey

DCZFGQYXRKMVFG-UHFFFAOYSA-N

Compound name

cyclohexane-1,4-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 23
References: 4744
Patents: 112.05243 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]+	113.05971	120.6
[M+Na]+	135.04165	132.0
[M+NH4]+	130.08625	129.5
[M+K]+	151.01559	126.2
[M-H]-	111.04515	122.2
[M+Na-2H]-	133.02710	126.1
[M]+	112.05188	122.4
[M]-	112.05298	122.4

Literature stripe

literature stripe

Patent stripe

patents stripe