CID 204588

Benzo(b)thiophene-3-methylamine, n-benzyl-n-(2-chloroethyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₈H₁₈ClNS

SMILES

C1=CC=C(C=C1)CN(CCCl)CC2=CSC3=CC=CC=C32

InChI

InChI=1S/C18H18ClNS/c19-10-11-20(12-15-6-2-1-3-7-15)13-16-14-21-18-9-5-4-8-17(16)18/h1-9,14H,10-13H2

InChIKey

DVMQRVUFYWXROD-UHFFFAOYSA-N

Compound name

N-(1-benzothiophen-3-ylmethyl)-N-benzyl-2-chloroethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.08484 Da
Monoisotopic Mass: 4.9
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]+	316.092116	172.9
[M+Na]+	338.074058	182.0
[M-H]-	314.077564	182.0
[M+NH4]+	333.118663	192.3
[M+K]+	354.047998	175.3
[M+H-H2O]+	298.082100	166.1
[M+HCOO]-	360.083041	190.0
[M+CH3COO]-	374.098691	185.3
[M+Na-2H]-	336.059506	175.9
[M]+	315.08429142	180.1
[M]-	315.08538858	180.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.