CID 16074442

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

Structural Information

Molecular Formula
C17H17ClN2O2S2
SMILES
CC1C(=S)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC3=CC=CC=C3C
InChI
InChI=1S/C17H17ClN2O2S2/c1-11-5-3-4-6-13(11)10-20-12(2)17(23)19-15-8-7-14(18)9-16(15)24(20,21)22/h3-9,12H,10H2,1-2H3,(H,19,23)
InChIKey
MUFACXZYOKAHMX-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-2-[(2-methylphenyl)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

380.042 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.04928 182.1
[M+Na]+ 403.03122 191.5
[M-H]- 379.03472 186.4
[M+NH4]+ 398.07582 194.8
[M+K]+ 419.00516 188.0
[M+H-H2O]+ 363.03926 175.3
[M+HCOO]- 425.04020 184.2
[M+CH3COO]- 439.05585 190.8
[M+Na-2H]- 401.01667 181.6
[M]+ 380.04145 182.1
[M]- 380.04255 182.1
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.