CID 404444

Chembl457554

Structural Information

Molecular Formula
C15H9Cl2NO3S2
SMILES
CC1=CC2=C(C=C1Cl)SC(=NS2(=O)=O)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H9Cl2NO3S2/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
KISWKCXTNCXILQ-UHFFFAOYSA-N
Compound name
(6-chloro-7-methyl-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

384.9401 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.94738 171.7
[M+Na]+ 407.92932 184.0
[M-H]- 383.93282 178.3
[M+NH4]+ 402.97392 187.5
[M+K]+ 423.90326 176.7
[M+H-H2O]+ 367.93736 167.4
[M+HCOO]- 429.93830 173.3
[M+CH3COO]- 443.95395 182.9
[M+Na-2H]- 405.91477 174.4
[M]+ 384.93955 179.4
[M]- 384.94065 179.4
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.