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

6
Annotation Hits: 23
References: 5148
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	118.5
[M+Na]+	135.04165	125.5
[M-H]-	111.04515	122.0
[M+NH4]+	130.08625	141.2
[M+K]+	151.01559	125.0
[M+H-H2O]+	95.049690	113.8
[M+HCOO]-	157.05063	140.6
[M+CH3COO]-	171.06628	166.7
[M+Na-2H]-	133.02710	124.8
[M]+	112.05188	114.9
[M]-	112.05298	114.9

Literature stripe

literature stripe

Patent stripe

patents stripe