CID 4369103

Al5300

Structural Information

Molecular Formula
C11H12N2O5S4
SMILES
C1[C@@H](C2=C(SC(=C2)S(=O)(=O)N)S(=O)(=O)N1CC3=CC=CS3)O
InChI
InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1
InChIKey
HHPUQNGRNUOYCD-VIFPVBQESA-N
Compound name
(4R)-4-hydroxy-1,1-dioxo-2-(thiophen-2-ylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

379.96292 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.97020 184.6
[M+Na]+ 402.95214 195.4
[M-H]- 378.95564 187.1
[M+NH4]+ 397.99674 200.2
[M+K]+ 418.92608 186.9
[M+H-H2O]+ 362.96018 182.5
[M+HCOO]- 424.96112 185.7
[M+CH3COO]- 438.97677 193.1
[M+Na-2H]- 400.93759 188.6
[M]+ 379.96237 186.4
[M]- 379.96347 186.4
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