CID 29287

18833-67-5

Structural Information

Molecular Formula

C₂₀H₂₈N₂S

SMILES

CCN(CC)CCSC1=C2CCCCCC2=NC3=CC=CC=C31

InChI

InChI=1S/C20H28N2S/c1-3-22(4-2)14-15-23-20-16-10-6-5-7-12-18(16)21-19-13-9-8-11-17(19)20/h8-9,11,13H,3-7,10,12,14-15H2,1-2H3

InChIKey

UPZDDZGWXIZQGZ-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylsulfanyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 328.19733 Da
Monoisotopic Mass: 5.2
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]+	329.204606	177.5
[M+Na]+	351.186548	180.8
[M-H]-	327.190054	182.3
[M+NH4]+	346.231153	192.2
[M+K]+	367.160488	180.2
[M+H-H2O]+	311.194590	170.2
[M+HCOO]-	373.195531	189.9
[M+CH3COO]-	387.211181	186.3
[M+Na-2H]-	349.171996	179.6
[M]+	328.19678142	176.7
[M]-	328.19787858	176.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.