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]+ 169.15869 132.9
[M+Na]+ 191.14063 136.2
[M-H]- 167.14413 136.9
[M+NH4]+ 186.18523 153.8
[M+K]+ 207.11457 139.1
[M+H-H2O]+ 151.14867 128.9
[M+HCOO]- 213.14961 151.1
[M+CH3COO]- 227.16526 183.0
[M+Na-2H]- 189.12608 136.3
[M]+ 168.15086 126.9
[M]- 168.15196 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.