CID 25199076

Chembl457106

Structural Information

Molecular Formula
C14H8Cl3NO3S2
SMILES
C1=CC(=C(C=C1C(=O)C2NS(=O)(=O)C3=C(S2)C=C(C=C3)Cl)Cl)Cl
InChI
InChI=1S/C14H8Cl3NO3S2/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/h1-6,14,18H
InChIKey
INVHUHRMYZADBM-UHFFFAOYSA-N
Compound name
(6-chloro-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)-(3,4-dichlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

406.90112 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.90840 171.0
[M+Na]+ 429.89034 181.7
[M-H]- 405.89384 175.0
[M+NH4]+ 424.93494 185.2
[M+K]+ 445.86428 174.3
[M+H-H2O]+ 389.89838 168.4
[M+HCOO]- 451.89932 165.2
[M+CH3COO]- 465.91497 180.4
[M+Na-2H]- 427.87579 172.4
[M]+ 406.90057 175.4
[M]- 406.90167 175.4
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.