CID 3022507

4-cyclopentyl-2-methylcyclohexan-1-one

Structural Information

Molecular Formula
C12H20O
SMILES
CC1CC(CCC1=O)C2CCCC2
InChI
InChI=1S/C12H20O/c1-9-8-11(6-7-12(9)13)10-4-2-3-5-10/h9-11H,2-8H2,1H3
InChIKey
IBGOXTNJMGIEOB-UHFFFAOYSA-N
Compound name
4-cyclopentyl-2-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.15141 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 143.1
[M+Na]+ 203.140628 147.5
[M-H]- 179.144134 148.7
[M+NH4]+ 198.185233 164.7
[M+K]+ 219.114568 145.2
[M+H-H2O]+ 163.148670 137.2
[M+HCOO]- 225.149611 162.1
[M+CH3COO]- 239.165261 181.2
[M+Na-2H]- 201.126076 143.3
[M]+ 180.15086142 136.5
[M]- 180.15195858 136.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.