CID 16074450

1,2,5-benzothiadiazepin-4(5h)-thione, 8-chloro-2,3-dihydro-3-methyl-2-[(3,5-dichlorophenyl)-methyl]-, 1,1-dioxide

Structural Information

Molecular Formula
C16H13Cl3N2O2S2
SMILES
CC1C(=S)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C16H13Cl3N2O2S2/c1-9-16(24)20-14-3-2-11(17)7-15(14)25(22,23)21(9)8-10-4-12(18)6-13(19)5-10/h2-7,9H,8H2,1H3,(H,20,24)
InChIKey
DIEOUOZIDMHNFF-UHFFFAOYSA-N
Compound name
8-chloro-2-[(3,5-dichlorophenyl)methyl]-3-methyl-1,1-dioxo-3,5-dihydro-1lambda6,2,5-benzothiadiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.9484 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.95568 183.5
[M+Na]+ 456.93762 194.8
[M-H]- 432.94112 186.6
[M+NH4]+ 451.98222 195.2
[M+K]+ 472.91156 191.6
[M+H-H2O]+ 416.94566 177.5
[M+HCOO]- 478.94660 177.1
[M+CH3COO]- 492.96225 191.6
[M+Na-2H]- 454.92307 182.1
[M]+ 433.94785 184.4
[M]- 433.94895 184.4
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.