CID 137688

Bicyclo[2.2.2]octan-2-one

Structural Information

Molecular Formula
C8H12O
SMILES
C1CC2CCC1CC2=O
InChI
InChI=1S/C8H12O/c9-8-5-6-1-3-7(8)4-2-6/h6-7H,1-5H2
InChIKey
VEPYQCZRVLNDBC-UHFFFAOYSA-N
Compound name
bicyclo[2.2.2]octan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

251
Patents

124.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 120.7
[M+Na]+ 147.07803 131.5
[M+NH4]+ 142.12263 132.7
[M+K]+ 163.05197 124.3
[M-H]- 123.08153 119.8
[M+Na-2H]- 145.06348 120.3
[M]+ 124.08826 121.9
[M]- 124.08936 121.9
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