CID 93341768

(1r,4r)-5,5-dimethylbicyclo[2.1.1]hexan-2-one

Structural Information

Molecular Formula
C8H12O
SMILES
CC1([C@@H]2C[C@H]1C(=O)C2)C
InChI
InChI=1S/C8H12O/c1-8(2)5-3-6(8)7(9)4-5/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKey
BYOKRVKHSHTAOM-RITPCOANSA-N
Compound name
(1R,4R)-5,5-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

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.096086 131.2
[M+Na]+ 147.078028 139.5
[M-H]- 123.081534 133.4
[M+NH4]+ 142.122633 156.5
[M+K]+ 163.051968 140.1
[M+H-H2O]+ 107.086070 125.9
[M+HCOO]- 169.087011 150.2
[M+CH3COO]- 183.102661 178.6
[M+Na-2H]- 145.063476 138.3
[M]+ 124.08826142 144.3
[M]- 124.08935858 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.