CID 3006370

Chembl83472

Structural Information

Molecular Formula
C11H8N2O4S2
SMILES
C1/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S(=O)(=O)N1
InChI
InChI=1S/C11H8N2O4S2/c14-10-9(18-11(15)13-10)7-5-12-19(16,17)8-4-2-1-3-6(7)8/h1-4,12H,5H2,(H,13,14,15)/b9-7-
InChIKey
OVOIPVOUTSLSGF-CLFYSBASSA-N
Compound name
(5E)-5-(1,1-dioxo-2,3-dihydro-1lambda6,2-benzothiazin-4-ylidene)-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.99255 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.99983 161.0
[M+Na]+ 318.98177 171.1
[M-H]- 294.98527 163.1
[M+NH4]+ 314.02637 177.8
[M+K]+ 334.95571 164.1
[M+H-H2O]+ 278.98981 156.6
[M+HCOO]- 340.99075 167.1
[M+CH3COO]- 355.00640 171.2
[M+Na-2H]- 316.96722 161.7
[M]+ 295.99200 158.7
[M]- 295.99310 158.7
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

No patent data available for this compound.