CID 11480401

Bicyclo[2.1.1]hexan-2-one

Structural Information

Molecular Formula
C6H8O
SMILES
C1C2CC1C(=O)C2
InChI
InChI=1S/C6H8O/c7-6-3-4-1-5(6)2-4/h4-5H,1-3H2
InChIKey
PWKFOXYVSDYYCK-UHFFFAOYSA-N
Compound name
bicyclo[2.1.1]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

96.05752 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 109.6
[M+Na]+ 119.04674 114.3
[M+NH4]+ 114.09134 116.7
[M+K]+ 135.02068 114.4
[M-H]- 95.050244 105.6
[M+Na-2H]- 117.03219 107.3
[M]+ 96.056971 107.7
[M]- 96.058069 107.7
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

patents stripe