CID 14370157

Schembl10554861

Structural Information

Molecular Formula
C10H14O4
SMILES
C1CC2C(C1)C(CC2C(=O)O)C(=O)O
InChI
InChI=1S/C10H14O4/c11-9(12)7-4-8(10(13)14)6-3-1-2-5(6)7/h5-8H,1-4H2,(H,11,12)(H,13,14)
InChIKey
UWWPAHXUNBXTSY-UHFFFAOYSA-N
Compound name
1,2,3,3a,4,5,6,6a-octahydropentalene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

198.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.096476 144.9
[M+Na]+ 221.078418 150.5
[M-H]- 197.081924 146.3
[M+NH4]+ 216.123023 167.0
[M+K]+ 237.052358 148.7
[M+H-H2O]+ 181.086460 141.1
[M+HCOO]- 243.087401 162.0
[M+CH3COO]- 257.103051 178.8
[M+Na-2H]- 219.063866 143.5
[M]+ 198.08865142 141.1
[M]- 198.08974858 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe