CID 122147

5,6-dihydro-4-(2-methylpropyl)amino-4h-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxide

Structural Information

Molecular Formula
C11H18N2O4S3
SMILES
CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N
InChI
InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)
InChIKey
JFLUCCKXAYBETQ-UHFFFAOYSA-N
Compound name
4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

47
References

700
Patents

338.04288 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.05016 170.8
[M+Na]+ 361.03210 177.5
[M-H]- 337.03560 172.1
[M+NH4]+ 356.07670 188.0
[M+K]+ 377.00604 171.3
[M+H-H2O]+ 321.04014 166.9
[M+HCOO]- 383.04108 175.1
[M+CH3COO]- 397.05673 207.7
[M+Na-2H]- 359.01755 173.9
[M]+ 338.04233 172.0
[M]- 338.04343 172.0
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