CID 61563108

1247630-44-9

Structural Information

Molecular Formula
C8H8O4S2
SMILES
C1CS(=O)(=O)CC2=C1SC(=C2)C(=O)O
InChI
InChI=1S/C8H8O4S2/c9-8(10)7-3-5-4-14(11,12)2-1-6(5)13-7/h3H,1-2,4H2,(H,9,10)
InChIKey
XMSTWUXOVZVTBC-UHFFFAOYSA-N
Compound name
5,5-dioxo-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

231.9864 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.99368 144.3
[M+Na]+ 254.97562 153.8
[M-H]- 230.97912 147.4
[M+NH4]+ 250.02022 166.9
[M+K]+ 270.94956 150.1
[M+H-H2O]+ 214.98366 141.3
[M+HCOO]- 276.98460 154.9
[M+CH3COO]- 291.00025 181.1
[M+Na-2H]- 252.96107 146.6
[M]+ 231.98585 146.8
[M]- 231.98695 146.8
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