CID 25198928

Chembl458228

Structural Information

Molecular Formula
C15H11BrClNO3S2
SMILES
CC1=CC2=C(C=C1Cl)SC(NS2(=O)=O)C(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C15H11BrClNO3S2/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/h2-7,15,18H,1H3
InChIKey
OSTSHZCZMQIPDU-UHFFFAOYSA-N
Compound name
(4-bromophenyl)-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

430.90524 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.91252 160.3
[M+Na]+ 453.89446 174.2
[M-H]- 429.89796 168.0
[M+NH4]+ 448.93906 177.2
[M+K]+ 469.86840 159.3
[M+H-H2O]+ 413.90250 162.6
[M+HCOO]- 475.90344 162.9
[M+CH3COO]- 489.91909 173.3
[M+Na-2H]- 451.87991 165.5
[M]+ 430.90469 182.5
[M]- 430.90579 182.5
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.