CID 544370

Bicyclo[2.2.2]octane-2,6-dione

Structural Information

Molecular Formula
C8H10O2
SMILES
C1CC2C(=O)CC1CC2=O
InChI
InChI=1S/C8H10O2/c9-7-3-5-1-2-6(7)8(10)4-5/h5-6H,1-4H2
InChIKey
VXBMHPUAHFEJAV-UHFFFAOYSA-N
Compound name
bicyclo[2.2.2]octane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

47
Patents

138.06808 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.07536 124.5
[M+Na]+ 161.05730 130.5
[M-H]- 137.06080 122.0
[M+NH4]+ 156.10190 150.9
[M+K]+ 177.03124 128.8
[M+H-H2O]+ 121.06534 121.0
[M+HCOO]- 183.06628 137.8
[M+CH3COO]- 197.08193 136.9
[M+Na-2H]- 159.04275 136.1
[M]+ 138.06753 125.3
[M]- 138.06863 125.3
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

patents stripe