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 133.1
[M+Na]+ 147.07803 141.7
[M-H]- 123.08153 135.4
[M+NH4]+ 142.12263 160.1
[M+K]+ 163.05197 141.7
[M+H-H2O]+ 107.08607 128.1
[M+HCOO]- 169.08701 152.1
[M+CH3COO]- 183.10266 177.3
[M+Na-2H]- 145.06348 141.6
[M]+ 124.08826 146.1
[M]- 124.08936 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.