Decarboxy Tianeptine-d12 Nitrile

Analyte Name

Decarboxy Tianeptine-d12 Nitrile

CAS Number

1216525-46-0

Molecular Formula

C21H12D12ClN3O2S

Molecular Weight

430.03

Accurate Mass

429.2031

SMILES

[2H]C([2H])(NC1c2ccccc2N(C)S(=O)(=O)c3cc(Cl)ccc13)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C#N

InChI

InChI=1S/C21H24ClN3O2S/c1-25-19-10-6-5-9-17(19)21(24-14-8-4-2-3-7-13-23)18-12-11-16(22)15-20(18)28(25,26)27/h5-6,9-12,15,21,24H,2-4,7-8,14H2,1H3/i2D2,3D2,4D2,7D2,8D2,14D2

IUPAC

7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]-2,2,3,3,4,4,5,5,6,6,7,7-dodecadeuterioheptanenitrile

Unlabelled CAS Number

1231718-21-0

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat