CID 146050281

2413900-46-4

Structural Information

Molecular Formula
C8H12O4S
SMILES
C1CC2CS(=O)(=O)CC2(C1)C(=O)O
InChI
InChI=1S/C8H12O4S/c9-7(10)8-3-1-2-6(8)4-13(11,12)5-8/h6H,1-5H2,(H,9,10)
InChIKey
IVBZSUBRWYWQBP-UHFFFAOYSA-N
Compound name
2,2-dioxo-1,3,4,5,6,6a-hexahydrocyclopenta[c]thiophene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.04562 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.05290 142.7
[M+Na]+ 227.03484 151.6
[M-H]- 203.03834 146.1
[M+NH4]+ 222.07944 169.8
[M+K]+ 243.00878 149.6
[M+H-H2O]+ 187.04288 141.0
[M+HCOO]- 249.04382 158.2
[M+CH3COO]- 263.05947 175.6
[M+Na-2H]- 225.02029 145.2
[M]+ 204.04507 143.6
[M]- 204.04617 143.6
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

No patent data available for this compound.