CID 542395

2308961-67-1

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]+ 169.08592 133.4
[M+Na]+ 191.06786 138.1
[M-H]- 167.07136 129.1
[M+NH4]+ 186.11246 157.6
[M+K]+ 207.04180 136.3
[M+H-H2O]+ 151.07590 130.1
[M+HCOO]- 213.07684 143.9
[M+CH3COO]- 227.09249 181.8
[M+Na-2H]- 189.05331 142.9
[M]+ 168.07809 133.6
[M]- 168.07919 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.