CID 16074449

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

Structural Information

Molecular Formula
C16H13Cl3N2O3S
SMILES
CC1C(=O)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C16H13Cl3N2O3S/c1-9-16(22)20-14-3-2-11(17)7-15(14)25(23,24)21(9)8-10-4-12(18)6-13(19)5-10/h2-7,9H,8H2,1H3,(H,20,22)
InChIKey
PEGLURZQEHOIHW-UHFFFAOYSA-N
Compound name
8-chloro-2-[(3,5-dichlorophenyl)methyl]-3-methyl-1,1-dioxo-3,5-dihydro-1lambda6,2,5-benzothiadiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.97125 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.97853 181.3
[M+Na]+ 440.96047 193.9
[M-H]- 416.96397 185.0
[M+NH4]+ 436.00507 193.7
[M+K]+ 456.93441 191.5
[M+H-H2O]+ 400.96851 174.3
[M+HCOO]- 462.96945 180.1
[M+CH3COO]- 476.98510 190.5
[M+Na-2H]- 438.94592 181.3
[M]+ 417.97070 183.3
[M]- 417.97180 183.3
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.