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

23
Patents

168.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 136.7
[M+Na]+ 191.067858 143.7
[M-H]- 167.071364 139.7
[M+NH4]+ 186.112463 160.9
[M+K]+ 207.041798 141.9
[M+H-H2O]+ 151.075900 132.9
[M+HCOO]- 213.076841 156.6
[M+CH3COO]- 227.092491 175.2
[M+Na-2H]- 189.053306 137.4
[M]+ 168.07809142 133.7
[M]- 168.07918858 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