CID 146155127

1,4-dimethylbicyclo[2.1.1]hexan-2-one

Structural Information

Molecular Formula
C8H12O
SMILES
CC12CC(=O)C(C1)(C2)C
InChI
InChI=1S/C8H12O/c1-7-3-6(9)8(2,4-7)5-7/h3-5H2,1-2H3
InChIKey
MGVPOBOJORRJIJ-UHFFFAOYSA-N
Compound name
1,4-dimethylbicyclo[2.1.1]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

124.08881 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 121.8
[M+Na]+ 147.07803 126.3
[M+NH4]+ 142.12263 131.2
[M+K]+ 163.05197 122.4
[M-H]- 123.08153 117.6
[M+Na-2H]- 145.06348 121.5
[M]+ 124.08826 120.2
[M]- 124.08936 120.2
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.