CID 3006367

Chembl314570

Structural Information

Molecular Formula
C16H16N2O4S2
SMILES
CC(=C)CCN1C/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S1(=O)=O
InChI
InChI=1S/C16H16N2O4S2/c1-10(2)7-8-18-9-12(14-15(19)17-16(20)23-14)11-5-3-4-6-13(11)24(18,21)22/h3-6H,1,7-9H2,2H3,(H,17,19,20)/b14-12-
InChIKey
IHDJIHBKRQHJRD-OWBHPGMISA-N
Compound name
(5E)-5-[2-(3-methylbut-3-enyl)-1,1-dioxo-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

364.05515 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.06243 179.6
[M+Na]+ 387.04437 188.3
[M-H]- 363.04787 182.4
[M+NH4]+ 382.08897 194.3
[M+K]+ 403.01831 181.2
[M+H-H2O]+ 347.05241 174.5
[M+HCOO]- 409.05335 184.5
[M+CH3COO]- 423.06900 207.6
[M+Na-2H]- 385.02982 177.1
[M]+ 364.05460 179.7
[M]- 364.05570 179.7
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.