CID 16074443

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

Structural Information

Molecular Formula
C17H17ClN2O3S
SMILES
CC1C(=O)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC3=CC=CC(=C3)C
InChI
InChI=1S/C17H17ClN2O3S/c1-11-4-3-5-13(8-11)10-20-12(2)17(21)19-15-7-6-14(18)9-16(15)24(20,22)23/h3-9,12H,10H2,1-2H3,(H,19,21)
InChIKey
RTLSJBBAQLXGGK-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-2-[(3-methylphenyl)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

364.06485 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07213 179.3
[M+Na]+ 387.05407 189.7
[M-H]- 363.05757 184.5
[M+NH4]+ 382.09867 192.7
[M+K]+ 403.02801 187.5
[M+H-H2O]+ 347.06211 171.8
[M+HCOO]- 409.06305 186.9
[M+CH3COO]- 423.07870 189.2
[M+Na-2H]- 385.03952 180.4
[M]+ 364.06430 180.2
[M]- 364.06540 180.2
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.