CID 10103235

(1s,4s)-bicyclo[2.2.2]octane-2,5-dione

Structural Information

Molecular Formula
C8H10O2
SMILES
C1C[C@H]2CC(=O)[C@@H]1CC2=O
InChI
InChI=1S/C8H10O2/c9-7-4-6-2-1-5(7)3-8(6)10/h5-6H,1-4H2/t5-,6-/m0/s1
InChIKey
WMJKUNDVKHUCMV-WDSKDSINSA-N
Compound name
(1S,4S)-bicyclo[2.2.2]octane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

71
Patents

138.06808 Da
Monoisotopic Mass

-0.1
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