CID 11116659

3-cyclohexylcyclohexan-1-one

Structural Information

Molecular Formula
C12H20O
SMILES
C1CCC(CC1)C2CCCC(=O)C2
InChI
InChI=1S/C12H20O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h10-11H,1-9H2
InChIKey
CANCZANBFBDGQT-UHFFFAOYSA-N
Compound name
3-cyclohexylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

180.15141 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 144.0
[M+Na]+ 203.14063 154.9
[M+NH4]+ 198.18523 153.9
[M+K]+ 219.11457 147.3
[M-H]- 179.14413 148.5
[M+Na-2H]- 201.12608 150.0
[M]+ 180.15086 146.7
[M]- 180.15196 146.7
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

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