CID 71743962

1785229-91-5

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

24
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 136.7
[M+Na]+ 191.06786 143.7
[M-H]- 167.07136 139.7
[M+NH4]+ 186.11246 160.9
[M+K]+ 207.04180 141.9
[M+H-H2O]+ 151.07590 132.9
[M+HCOO]- 213.07684 156.6
[M+CH3COO]- 227.09249 175.2
[M+Na-2H]- 189.05331 137.4
[M]+ 168.07809 133.7
[M]- 168.07919 133.7
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