CID 162345441

Ns00132728

Structural Information

Molecular Formula

C₁₈H₁₈ClNOS

SMILES

CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3Cl

InChI

InChI=1S/C18H18ClNOS/c1-20-11-10-17(18-9-4-12-22-18)21-16-8-3-5-13-14(16)6-2-7-15(13)19/h2-9,12,17,20H,10-11H2,1H3/t17-/m0/s1

InChIKey

QIOVXSKKPRLKND-KRWDZBQOSA-N

Compound name

(3S)-3-(5-chloronaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.07977 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]+	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.