CID 216990

37967-95-6

Structural Information

Molecular Formula

C₁₇H₂₀N₂OS

SMILES

CN(C)CCCN1C2=C(C(=O)CC3=CC=CC=C31)SC=C2

InChI

InChI=1S/C17H20N2OS/c1-18(2)9-5-10-19-14-7-4-3-6-13(14)12-16(20)17-15(19)8-11-21-17/h3-4,6-8,11H,5,9-10,12H2,1-2H3

InChIKey

IJVXUIHNSXNPKF-UHFFFAOYSA-N

Compound name

10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.12964 Da
Monoisotopic Mass: 3.5
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]+	301.136916	170.5
[M+Na]+	323.118858	177.1
[M-H]-	299.122364	177.1
[M+NH4]+	318.163463	188.4
[M+K]+	339.092798	176.8
[M+H-H2O]+	283.126900	164.4
[M+HCOO]-	345.127841	186.4
[M+CH3COO]-	359.143491	181.5
[M+Na-2H]-	321.104306	171.6
[M]+	300.12909142	172.1
[M]-	300.13018858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.