CID 29341

18937-25-2

Structural Information

Molecular Formula

C₁₉H₂₆N₂S

SMILES

CN(C)CCCSC1=C2CCCCCC2=NC3=CC=CC=C31

InChI

InChI=1S/C19H26N2S/c1-21(2)13-8-14-22-19-15-9-4-3-5-11-17(15)20-18-12-7-6-10-16(18)19/h6-7,10,12H,3-5,8-9,11,13-14H2,1-2H3

InChIKey

CANSSOFIVROGMH-UHFFFAOYSA-N

Compound name

N,N-dimethyl-3-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylsulfanyl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 314.18167 Da
Monoisotopic Mass: 4.8
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]+	315.188946	173.2
[M+Na]+	337.170888	177.0
[M-H]-	313.174394	178.3
[M+NH4]+	332.215493	188.5
[M+K]+	353.144828	176.6
[M+H-H2O]+	297.178930	166.1
[M+HCOO]-	359.179871	186.0
[M+CH3COO]-	373.195521	182.4
[M+Na-2H]-	335.156336	175.8
[M]+	314.18112142	172.1
[M]-	314.18221858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.