CID 88779

21070-68-8

Structural Information

Molecular Formula

C₁₃H₁₃NS

SMILES

C1=CC=C(C=C1)SCCC2=CC=NC=C2

InChI

InChI=1S/C13H13NS/c1-2-4-13(5-3-1)15-11-8-12-6-9-14-10-7-12/h1-7,9-10H,8,11H2

InChIKey

XFLNVXUSNWPNOC-UHFFFAOYSA-N

Compound name

4-(2-phenylsulfanylethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 5
Patents: 215.07687 Da
Monoisotopic Mass: 3.3
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]+	216.08415	145.0
[M+Na]+	238.06609	152.8
[M-H]-	214.06959	150.3
[M+NH4]+	233.11069	162.7
[M+K]+	254.04003	148.0
[M+H-H2O]+	198.07413	137.4
[M+HCOO]-	260.07507	163.5
[M+CH3COO]-	274.09072	157.6
[M+Na-2H]-	236.05154	150.6
[M]+	215.07632	146.5
[M]-	215.07742	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe