CID 210230

4-(2-(benzylthio)ethyl)pyridine hydrochloride

Structural Information

Molecular Formula
C14H15NS
SMILES
C1=CC=C(C=C1)CSCCC2=CC=NC=C2
InChI
InChI=1S/C14H15NS/c1-2-4-14(5-3-1)12-16-11-8-13-6-9-15-10-7-13/h1-7,9-10H,8,11-12H2
InChIKey
PNKGCTZQQQGNKN-UHFFFAOYSA-N
Compound name
4-(2-benzylsulfanylethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

229.09251 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.099786 149.5
[M+Na]+ 252.081728 156.8
[M-H]- 228.085234 154.5
[M+NH4]+ 247.126333 166.6
[M+K]+ 268.055668 151.8
[M+H-H2O]+ 212.089770 141.6
[M+HCOO]- 274.090711 167.6
[M+CH3COO]- 288.106361 161.6
[M+Na-2H]- 250.067176 154.5
[M]+ 229.09196142 151.2
[M]- 229.09305858 151.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe