CID 405940

Chembl512918

Structural Information

Molecular Formula
C14H7Cl2NO3S2
SMILES
C1=CC(=CC=C1C(=O)C2=NS(=O)(=O)C3=C(S2)C=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H7Cl2NO3S2/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/h1-7H
InChIKey
UIOWAMBHSUSHIQ-UHFFFAOYSA-N
Compound name
(6-chloro-1,1-dioxo-1lambda6,4,2-benzodithiazin-3-yl)-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

370.92444 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.93172 168.2
[M+Na]+ 393.91366 180.2
[M-H]- 369.91716 174.7
[M+NH4]+ 388.95826 184.3
[M+K]+ 409.88760 173.1
[M+H-H2O]+ 353.92170 163.8
[M+HCOO]- 415.92264 170.1
[M+CH3COO]- 429.93829 179.5
[M+Na-2H]- 391.89911 171.8
[M]+ 370.92389 175.2
[M]- 370.92499 175.2
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.