CID 21057026

(s,s)-trans-4-(acetylamino)-5,6-dihydro-6-methyl-7,7-dioxo-4h-thieno[2,3-b]thiopyran-2-sulfonamide

Structural Information

Molecular Formula
C10H14N2O5S3
SMILES
CC1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)NC(=O)C
InChI
InChI=1S/C10H14N2O5S3/c1-5-3-8(12-6(2)13)7-4-9(20(11,16)17)18-10(7)19(5,14)15/h4-5,8H,3H2,1-2H3,(H,12,13)(H2,11,16,17)
InChIKey
MQRCTNZVQVRCRD-UHFFFAOYSA-N
Compound name
N-(6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

338.0065 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.01378 169.5
[M+Na]+ 360.99572 177.1
[M-H]- 336.99922 171.2
[M+NH4]+ 356.04032 186.7
[M+K]+ 376.96966 171.1
[M+H-H2O]+ 321.00376 166.0
[M+HCOO]- 383.00470 174.3
[M+CH3COO]- 397.02035 206.9
[M+Na-2H]- 358.98117 173.0
[M]+ 338.00595 171.3
[M]- 338.00705 171.3
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