CID 404445

Chembl457778

Structural Information

Molecular Formula
C15H8Cl3NO3S2
SMILES
CC1=CC2=C(C=C1Cl)SC(=NS2(=O)=O)C(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H8Cl3NO3S2/c1-7-4-13-12(6-10(7)17)23-15(19-24(13,21)22)14(20)8-2-3-9(16)11(18)5-8/h2-6H,1H3
InChIKey
VDUJFEVFRLILDT-UHFFFAOYSA-N
Compound name
(6-chloro-7-methyl-1,1-dioxo-1lambda6,4,2-benzodithiazin-3-yl)-(3,4-dichlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

418.90112 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.90840 174.5
[M+Na]+ 441.89034 186.8
[M-H]- 417.89384 180.4
[M+NH4]+ 436.93494 189.2
[M+K]+ 457.86428 179.9
[M+H-H2O]+ 401.89838 171.3
[M+HCOO]- 463.89932 171.0
[M+CH3COO]- 477.91497 184.9
[M+Na-2H]- 439.87579 175.8
[M]+ 418.90057 182.5
[M]- 418.90167 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.