CID 2998518

474843-59-9

Structural Information

Molecular Formula
C10H13NO4S2
SMILES
CCOC(=O)C1=C(SC2=C1CCS(=O)(=O)C2)N
InChI
InChI=1S/C10H13NO4S2/c1-2-15-10(12)8-6-3-4-17(13,14)5-7(6)16-9(8)11/h2-5,11H2,1H3
InChIKey
QXEOGEHYHZTZCA-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

275.0286 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.035876 155.2
[M+Na]+ 298.017818 164.0
[M-H]- 274.021324 158.8
[M+NH4]+ 293.062423 176.3
[M+K]+ 313.991758 160.2
[M+H-H2O]+ 258.025860 151.4
[M+HCOO]- 320.026801 166.6
[M+CH3COO]- 334.042451 194.3
[M+Na-2H]- 296.003266 156.3
[M]+ 275.02805142 158.6
[M]- 275.02914858 158.6
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