CID 3010285

Chembl513773

Structural Information

Molecular Formula
C15H9BrClNO3S2
SMILES
CC1=CC2=C(C=C1Cl)SC(=NS2(=O)=O)C(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C15H9BrClNO3S2/c1-8-6-13-12(7-11(8)17)22-15(18-23(13,20)21)14(19)9-2-4-10(16)5-3-9/h2-7H,1H3
InChIKey
HKTJVZWRDWCBML-UHFFFAOYSA-N
Compound name
(4-bromophenyl)-(6-chloro-7-methyl-1,1-dioxo-1lambda6,4,2-benzodithiazin-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

428.8896 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.89688 159.2
[M+Na]+ 451.87882 174.6
[M-H]- 427.88232 168.7
[M+NH4]+ 446.92342 177.0
[M+K]+ 467.85276 160.3
[M+H-H2O]+ 411.88686 161.1
[M+HCOO]- 473.88780 164.5
[M+CH3COO]- 487.90345 173.3
[M+Na-2H]- 449.86427 165.5
[M]+ 428.88905 184.3
[M]- 428.89015 184.3
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.