CID 9969169

403848-09-9

Structural Information

Molecular Formula
C12H18N2O5S3
SMILES
CCN([C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C)C(=O)C
InChI
InChI=1S/C12H18N2O5S3/c1-4-14(8(3)15)10-5-7(2)21(16,17)12-9(10)6-11(20-12)22(13,18)19/h6-7,10H,4-5H2,1-3H3,(H2,13,18,19)/t7-,10-/m0/s1
InChIKey
LJWKHZXOGKJTFU-XVKPBYJWSA-N
Compound name
N-ethyl-N-[(4S,6S)-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

5
Patents

366.03778 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04506 177.4
[M+Na]+ 389.02700 184.1
[M-H]- 365.03050 180.1
[M+NH4]+ 384.07160 194.0
[M+K]+ 405.00094 179.3
[M+H-H2O]+ 349.03504 173.5
[M+HCOO]- 411.03598 181.9
[M+CH3COO]- 425.05163 215.5
[M+Na-2H]- 387.01245 179.7
[M]+ 366.03723 181.0
[M]- 366.03833 181.0
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