CID 3088228

N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-2-(dimethylamino)acetamide monohydrochloride

Structural Information

Molecular Formula
C18H20N2OS
SMILES
CN(C)CC(=O)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C18H20N2OS/c1-20(2)11-17(21)19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18/h3-10,18H,11-12H2,1-2H3,(H,19,21)
InChIKey
FSZVYNKALFDSNK-UHFFFAOYSA-N
Compound name
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.12964 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.13692 171.0
[M+Na]+ 335.11886 175.0
[M-H]- 311.12236 178.0
[M+NH4]+ 330.16346 187.2
[M+K]+ 351.09280 176.0
[M+H-H2O]+ 295.12690 165.2
[M+HCOO]- 357.12784 186.9
[M+CH3COO]- 371.14349 181.1
[M+Na-2H]- 333.10431 174.8
[M]+ 312.12909 170.0
[M]- 312.13019 170.0
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

No patent data available for this compound.