CID 3006360

Chembl314334

Structural Information

Molecular Formula
C17H13N3O4S2
SMILES
C1/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S(=O)(=O)N1CC4=CC=CC=N4
InChI
InChI=1S/C17H13N3O4S2/c21-16-15(25-17(22)19-16)13-10-20(9-11-5-3-4-8-18-11)26(23,24)14-7-2-1-6-12(13)14/h1-8H,9-10H2,(H,19,21,22)/b15-13-
InChIKey
ZFYLXCBDKCKSAX-SQFISAMPSA-N
Compound name
(5E)-5-[1,1-dioxo-2-(pyridin-2-ylmethyl)-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

387.03476 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.04204 185.8
[M+Na]+ 410.02398 196.1
[M-H]- 386.02748 191.0
[M+NH4]+ 405.06858 198.0
[M+K]+ 425.99792 188.2
[M+H-H2O]+ 370.03202 178.9
[M+HCOO]- 432.03296 192.0
[M+CH3COO]- 446.04861 194.7
[M+Na-2H]- 408.00943 185.6
[M]+ 387.03421 185.5
[M]- 387.03531 185.5
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.