CID 71743962

5-oxooctahydropentalene-2-carboxylic acid

Structural Information

Molecular Formula
C9H12O3
SMILES
C1C(CC2C1CC(=O)C2)C(=O)O
InChI
InChI=1S/C9H12O3/c10-8-3-5-1-7(9(11)12)2-6(5)4-8/h5-7H,1-4H2,(H,11,12)
InChIKey
GUZWCFVVOIQQDV-UHFFFAOYSA-N
Compound name
5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

168.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 136.3
[M+Na]+ 191.06786 143.8
[M+NH4]+ 186.11246 144.3
[M+K]+ 207.04180 143.3
[M-H]- 167.07136 135.8
[M+Na-2H]- 189.05331 137.0
[M]+ 168.07809 136.7
[M]- 168.07919 136.7
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