CID 66470240

1-(4,4-dimethylcycloheptyl)ethan-1-one

Structural Information

Molecular Formula
C11H20O
SMILES
CC(=O)C1CCCC(CC1)(C)C
InChI
InChI=1S/C11H20O/c1-9(12)10-5-4-7-11(2,3)8-6-10/h10H,4-8H2,1-3H3
InChIKey
MVVGSBGDKTVPHB-UHFFFAOYSA-N
Compound name
1-(4,4-dimethylcycloheptyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.15141 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.158686 132.9
[M+Na]+ 191.140628 136.2
[M-H]- 167.144134 136.9
[M+NH4]+ 186.185233 153.8
[M+K]+ 207.114568 139.1
[M+H-H2O]+ 151.148670 128.9
[M+HCOO]- 213.149611 151.1
[M+CH3COO]- 227.165261 183.0
[M+Na-2H]- 189.126076 136.3
[M]+ 168.15086142 126.9
[M]- 168.15195858 126.9
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.