CID 405941

Nsc723729

Structural Information

Molecular Formula
C14H6Cl3NO3S2
SMILES
C1=CC(=C(C=C1C(=O)C2=NS(=O)(=O)C3=C(S2)C=C(C=C3)Cl)Cl)Cl
InChI
InChI=1S/C14H6Cl3NO3S2/c15-8-2-4-12-11(6-8)22-14(18-23(12,20)21)13(19)7-1-3-9(16)10(17)5-7/h1-6H
InChIKey
BLWVFDOGVHTGIX-UHFFFAOYSA-N
Compound name
(6-chloro-1,1-dioxo-1lambda6,4,2-benzodithiazin-3-yl)-(3,4-dichlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

404.88547 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.89275 171.0
[M+Na]+ 427.87469 183.2
[M-H]- 403.87819 176.8
[M+NH4]+ 422.91929 186.1
[M+K]+ 443.84863 176.3
[M+H-H2O]+ 387.88273 167.8
[M+HCOO]- 449.88367 168.0
[M+CH3COO]- 463.89932 181.5
[M+Na-2H]- 425.86014 173.4
[M]+ 404.88492 178.4
[M]- 404.88602 178.4
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.