CID 4275168

2-(benzylthio)quinoline

Structural Information

Molecular Formula

C₁₆H₁₃NS

SMILES

C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3C=C2

InChI

InChI=1S/C16H13NS/c1-2-6-13(7-3-1)12-18-16-11-10-14-8-4-5-9-15(14)17-16/h1-11H,12H2

InChIKey

SVGSEZUHJSTFHU-UHFFFAOYSA-N

Compound name

2-benzylsulfanylquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.07687 Da
Monoisotopic Mass: 4.5
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]+	252.08415	153.5
[M+Na]+	274.06609	162.4
[M-H]-	250.06959	159.7
[M+NH4]+	269.11069	170.8
[M+K]+	290.04003	156.2
[M+H-H2O]+	234.07413	145.5
[M+HCOO]-	296.07507	170.9
[M+CH3COO]-	310.09072	165.8
[M+Na-2H]-	272.05154	160.2
[M]+	251.07632	155.1
[M]-	251.07742	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe