CID 16074444

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

Structural Information

Molecular Formula
C18H19ClN2O3S
SMILES
CC1C(=O)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C18H19ClN2O3S/c1-11-6-12(2)8-14(7-11)10-21-13(3)18(22)20-16-5-4-15(19)9-17(16)25(21,23)24/h4-9,13H,10H2,1-3H3,(H,20,22)
InChIKey
LWZRVKFEELZSEY-UHFFFAOYSA-N
Compound name
8-chloro-2-[(3,5-dimethylphenyl)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

378.0805 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08778 182.8
[M+Na]+ 401.06972 193.5
[M-H]- 377.07322 188.2
[M+NH4]+ 396.11432 195.9
[M+K]+ 417.04366 191.3
[M+H-H2O]+ 361.07776 175.4
[M+HCOO]- 423.07870 190.1
[M+CH3COO]- 437.09435 192.6
[M+Na-2H]- 399.05517 182.9
[M]+ 378.07995 184.5
[M]- 378.08105 184.5
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.