CID 25199075

Chembl456024

Structural Information

Molecular Formula
C14H9Cl2NO3S2
SMILES
C1=CC(=CC=C1C(=O)C2NS(=O)(=O)C3=C(S2)C=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H9Cl2NO3S2/c15-9-3-1-8(2-4-9)13(18)14-17-22(19,20)12-6-5-10(16)7-11(12)21-14/h1-7,14,17H
InChIKey
DIKVXFLKJHUGJR-UHFFFAOYSA-N
Compound name
(6-chloro-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

372.9401 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.94738 168.3
[M+Na]+ 395.92932 178.9
[M-H]- 371.93282 173.0
[M+NH4]+ 390.97392 183.6
[M+K]+ 411.90326 171.2
[M+H-H2O]+ 355.93736 164.6
[M+HCOO]- 417.93830 167.5
[M+CH3COO]- 431.95395 178.5
[M+Na-2H]- 393.91477 171.0
[M]+ 372.93955 172.3
[M]- 372.94065 172.3
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.