CID 68240

Cyclohexanehexone

Structural Information

Molecular Formula
C6O6
SMILES
C1(=O)C(=O)C(=O)C(=O)C(=O)C1=O
InChI
InChI=1S/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKey
PKRGYJHUXHCUCN-UHFFFAOYSA-N
Compound name
cyclohexane-1,2,3,4,5,6-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

304
Patents

167.96948 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.97676 118.2
[M+Na]+ 190.95870 129.8
[M-H]- 166.96220 123.2
[M+NH4]+ 186.00330 139.2
[M+K]+ 206.93264 129.1
[M+H-H2O]+ 150.96674 114.2
[M+HCOO]- 212.96768 141.9
[M+CH3COO]- 226.98333 177.0
[M+Na-2H]- 188.94415 122.7
[M]+ 167.96893 119.5
[M]- 167.97003 119.5
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