CID 205137

Benzo(b)thiophene-3-methylamine, n-benzyl-n-(2-chloroethyl)-5-fluoro-, hydrochloride

Structural Information

Molecular Formula

C₁₈H₁₇ClFNS

SMILES

C1=CC=C(C=C1)CN(CCCl)CC2=CSC3=C2C=C(C=C3)F

InChI

InChI=1S/C18H17ClFNS/c19-8-9-21(11-14-4-2-1-3-5-14)12-15-13-22-18-7-6-16(20)10-17(15)18/h1-7,10,13H,8-9,11-12H2

InChIKey

GYLUPKDEJRKMPS-UHFFFAOYSA-N

Compound name

N-benzyl-2-chloro-N-[(5-fluoro-1-benzothiophen-3-yl)methyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 333.07544 Da
Monoisotopic Mass: 5.0
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]+	334.082716	175.0
[M+Na]+	356.064658	184.9
[M-H]-	332.068164	183.0
[M+NH4]+	351.109263	193.8
[M+K]+	372.038598	177.8
[M+H-H2O]+	316.072700	167.4
[M+HCOO]-	378.073641	191.0
[M+CH3COO]-	392.089291	187.2
[M+Na-2H]-	354.050106	176.7
[M]+	333.07489142	181.6
[M]-	333.07598858	181.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.