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]+ 296.999826 161.0
[M+Na]+ 318.981768 171.1
[M-H]- 294.985274 163.1
[M+NH4]+ 314.026373 177.8
[M+K]+ 334.955708 164.1
[M+H-H2O]+ 278.989810 156.6
[M+HCOO]- 340.990751 167.1
[M+CH3COO]- 355.006401 171.2
[M+Na-2H]- 316.967216 161.7
[M]+ 295.99200142 158.7
[M]- 295.99309858 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.