CID 204549

Ethanol, 2-(benzyl((5-chlorobenzo(b)thien-3-yl)methyl)amino)-, hydrochloride

Structural Information

Molecular Formula

C₁₈H₁₈ClNOS

SMILES

C1=CC=C(C=C1)CN(CCO)CC2=CSC3=C2C=C(C=C3)Cl

InChI

InChI=1S/C18H18ClNOS/c19-16-6-7-18-17(10-16)15(13-22-18)12-20(8-9-21)11-14-4-2-1-3-5-14/h1-7,10,13,21H,8-9,11-12H2

InChIKey

QLGWFQQHLDVQMU-UHFFFAOYSA-N

Compound name

2-[benzyl-[(5-chloro-1-benzothiophen-3-yl)methyl]amino]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.07977 Da
Monoisotopic Mass: 4.2
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]+	332.087046	175.6
[M+Na]+	354.068988	184.8
[M-H]-	330.072494	183.7
[M+NH4]+	349.113593	193.8
[M+K]+	370.042928	178.0
[M+H-H2O]+	314.077030	169.3
[M+HCOO]-	376.077971	191.4
[M+CH3COO]-	390.093621	187.5
[M+Na-2H]-	352.054436	177.8
[M]+	331.07922142	182.8
[M]-	331.08031858	182.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.