CID 3006359

Chembl85833

Structural Information

Molecular Formula
C19H16N2O5S2
SMILES
C1/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S(=O)(=O)N1CCOC4=CC=CC=C4
InChI
InChI=1S/C19H16N2O5S2/c22-18-17(27-19(23)20-18)15-12-21(10-11-26-13-6-2-1-3-7-13)28(24,25)16-9-5-4-8-14(15)16/h1-9H,10-12H2,(H,20,22,23)/b17-15-
InChIKey
AXHUMIUPDCKHSJ-ICFOKQHNSA-N
Compound name
(5E)-5-[1,1-dioxo-2-(2-phenoxyethyl)-3H-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

416.05005 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.05733 192.9
[M+Na]+ 439.03927 201.7
[M-H]- 415.04277 198.8
[M+NH4]+ 434.08387 205.0
[M+K]+ 455.01321 194.4
[M+H-H2O]+ 399.04731 186.0
[M+HCOO]- 461.04825 199.7
[M+CH3COO]- 475.06390 201.3
[M+Na-2H]- 437.02472 192.5
[M]+ 416.04950 194.1
[M]- 416.05060 194.1
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.