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]+ 125.096086 133.1
[M+Na]+ 147.078028 141.7
[M-H]- 123.081534 135.4
[M+NH4]+ 142.122633 160.1
[M+K]+ 163.051968 141.7
[M+H-H2O]+ 107.086070 128.1
[M+HCOO]- 169.087011 152.1
[M+CH3COO]- 183.102661 177.3
[M+Na-2H]- 145.063476 141.6
[M]+ 124.08826142 146.1
[M]- 124.08935858 146.1
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.