CID 41690

4-cyclohexylcyclohexanone

Structural Information

Molecular Formula
C12H20O
SMILES
C1CCC(CC1)C2CCC(=O)CC2
InChI
InChI=1S/C12H20O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h10-11H,1-9H2
InChIKey
JLYNSPSTPQAEAX-UHFFFAOYSA-N
Compound name
4-cyclohexylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

495
Patents

180.15141 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 142.7
[M+Na]+ 203.14063 145.1
[M-H]- 179.14413 147.6
[M+NH4]+ 198.18523 162.0
[M+K]+ 219.11457 143.0
[M+H-H2O]+ 163.14867 136.0
[M+HCOO]- 225.14961 159.4
[M+CH3COO]- 239.16526 180.5
[M+Na-2H]- 201.12608 145.0
[M]+ 180.15086 133.5
[M]- 180.15196 133.5
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