CID 3006369

Chembl315208

Structural Information

Molecular Formula
C12H10N2O4S2
SMILES
CN1C/C(=C/2\C(=O)NC(=O)S2)/C3=CC=CC=C3S1(=O)=O
InChI
InChI=1S/C12H10N2O4S2/c1-14-6-8(10-11(15)13-12(16)19-10)7-4-2-3-5-9(7)20(14,17)18/h2-5H,6H2,1H3,(H,13,15,16)/b10-8-
InChIKey
XWVWNUBBTOYLLZ-NTMALXAHSA-N
Compound name
(5E)-5-(2-methyl-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

310.0082 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.01548 164.5
[M+Na]+ 332.99742 175.3
[M-H]- 309.00092 168.1
[M+NH4]+ 328.04202 181.6
[M+K]+ 348.97136 168.9
[M+H-H2O]+ 293.00546 159.8
[M+HCOO]- 355.00640 171.7
[M+CH3COO]- 369.02205 175.2
[M+Na-2H]- 330.98287 164.4
[M]+ 310.00765 164.6
[M]- 310.00875 164.6
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.