CID 3025143

102207-55-6

Structural Information

Molecular Formula

C₁₃H₁₃NS

SMILES

C1=CC=C(C=C1)CSCC2=CN=CC=C2

InChI

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

InChIKey

GOSLSLYNKCYNDL-UHFFFAOYSA-N

Compound name

3-(benzylsulfanylmethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 215.07687 Da
Monoisotopic Mass: 2.8
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.