CID 14384597

3-oxobicyclo[2.2.2]octane-1-carboxylic acid

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

1
Patents

168.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 135.2
[M+Na]+ 191.067858 140.2
[M-H]- 167.071364 130.9
[M+NH4]+ 186.112463 161.2
[M+K]+ 207.041798 138.2
[M+H-H2O]+ 151.075900 131.7
[M+HCOO]- 213.076841 145.6
[M+CH3COO]- 227.092491 180.2
[M+Na-2H]- 189.053306 146.1
[M]+ 168.07809142 135.3
[M]- 168.07918858 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

patents stripe