CID 13255349

1,5-benzothiazepine-3,4(2h,5h)-dione, 5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-, monohydrochloride

Structural Information

Molecular Formula
C20H22N2O3S
SMILES
CN(C)CCN1C2=CC=CC=C2SC(C(=O)C1=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H22N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,19H,12-13H2,1-3H3
InChIKey
QAAPUFQFGYHNNV-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-1,5-benzothiazepine-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

370.1351 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14238 187.0
[M+Na]+ 393.12432 192.5
[M-H]- 369.12782 195.2
[M+NH4]+ 388.16892 199.1
[M+K]+ 409.09826 193.8
[M+H-H2O]+ 353.13236 178.9
[M+HCOO]- 415.13330 201.7
[M+CH3COO]- 429.14895 222.5
[M+Na-2H]- 391.10977 186.7
[M]+ 370.13455 188.7
[M]- 370.13565 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe