CID 89621

2-(phenylthio)quinoline

Structural Information

Molecular Formula

C₁₅H₁₁NS

SMILES

C1=CC=C(C=C1)SC2=NC3=CC=CC=C3C=C2

InChI

InChI=1S/C15H11NS/c1-2-7-13(8-3-1)17-15-11-10-12-6-4-5-9-14(12)16-15/h1-11H

InChIKey

BCOSVBKPHCKEII-UHFFFAOYSA-N

Compound name

2-phenylsulfanylquinoline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 36
Patents: 237.06122 Da
Monoisotopic Mass: 4.6
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]+	238.06850	149.0
[M+Na]+	260.05044	158.4
[M-H]-	236.05394	155.4
[M+NH4]+	255.09504	166.9
[M+K]+	276.02438	152.5
[M+H-H2O]+	220.05848	141.3
[M+HCOO]-	282.05942	166.8
[M+CH3COO]-	296.07507	161.8
[M+Na-2H]-	258.03589	156.3
[M]+	237.06067	150.4
[M]-	237.06177	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe