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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	313.136916	171.0
[M+Na]+	335.118858	175.0
[M-H]-	311.122364	178.0
[M+NH4]+	330.163463	187.2
[M+K]+	351.092798	176.0
[M+H-H2O]+	295.126900	165.2
[M+HCOO]-	357.127841	186.9
[M+CH3COO]-	371.143491	181.1
[M+Na-2H]-	333.104306	174.8
[M]+	312.12909142	170.0
[M]-	312.13018858	170.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.