CID 515024

Chembl129383

Structural Information

Molecular Formula
C13H13ClN2O4S2
SMILES
CCOC(=O)C(C#N)C1NS(=O)(=O)C2=C(S1)C=C(C(=C2)C)Cl
InChI
InChI=1S/C13H13ClN2O4S2/c1-3-20-13(17)8(6-15)12-16-22(18,19)11-4-7(2)9(14)5-10(11)21-12/h4-5,8,12,16H,3H2,1-2H3
InChIKey
MMZNADDZFWQHHX-UHFFFAOYSA-N
Compound name
ethyl 2-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.00052 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.00780 178.2
[M+Na]+ 382.98974 189.3
[M-H]- 358.99324 180.4
[M+NH4]+ 378.03434 192.4
[M+K]+ 398.96368 183.0
[M+H-H2O]+ 342.99778 168.6
[M+HCOO]- 404.99872 178.0
[M+CH3COO]- 419.01437 215.5
[M+Na-2H]- 380.97519 178.6
[M]+ 359.99997 178.3
[M]- 360.00107 178.3
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.