CID 542395

6-oxobicyclo[2.2.2]octane-2-carboxylic acid

Structural Information

Molecular Formula
C9H12O3
SMILES
C1CC2C(CC1CC2=O)C(=O)O
InChI
InChI=1S/C9H12O3/c10-8-4-5-1-2-6(8)7(3-5)9(11)12/h5-7H,1-4H2,(H,11,12)
InChIKey
VIEVQDSYBPQRLJ-UHFFFAOYSA-N
Compound name
6-oxobicyclo[2.2.2]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 133.4
[M+Na]+ 191.067858 138.1
[M-H]- 167.071364 129.1
[M+NH4]+ 186.112463 157.6
[M+K]+ 207.041798 136.3
[M+H-H2O]+ 151.075900 130.1
[M+HCOO]- 213.076841 143.9
[M+CH3COO]- 227.092491 181.8
[M+Na-2H]- 189.053306 142.9
[M]+ 168.07809142 133.6
[M]- 168.07918858 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.