CID 13006

1,2-cyclohexanedione

Structural Information

Molecular Formula
C6H8O2
SMILES
C1CCC(=O)C(=O)C1
InChI
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
InChIKey
OILAIQUEIWYQPH-UHFFFAOYSA-N
Compound name
cyclohexane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

170
References

44538
Patents

112.05243 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe