CID 14384597

72764-22-8

Structural Information

Molecular Formula
C9H12O3
SMILES
C1CC2(CCC1C(=O)C2)C(=O)O
InChI
InChI=1S/C9H12O3/c10-7-5-9(8(11)12)3-1-6(7)2-4-9/h6H,1-5H2,(H,11,12)
InChIKey
YXDWRLJUEHUEMF-UHFFFAOYSA-N
Compound name
3-oxobicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 135.2
[M+Na]+ 191.06786 140.2
[M-H]- 167.07136 130.9
[M+NH4]+ 186.11246 161.2
[M+K]+ 207.04180 138.2
[M+H-H2O]+ 151.07590 131.7
[M+HCOO]- 213.07684 145.6
[M+CH3COO]- 227.09249 180.2
[M+Na-2H]- 189.05331 146.1
[M]+ 168.07809 135.3
[M]- 168.07919 135.3
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.