CID 5084145

4-(benzylsulfanyl)aniline

Structural Information

Molecular Formula

C₁₃H₁₃NS

SMILES

C1=CC=C(C=C1)CSC2=CC=C(C=C2)N

InChI

InChI=1S/C13H13NS/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10,14H2

InChIKey

ARKMPBRPOSHHJR-UHFFFAOYSA-N

Compound name

4-benzylsulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 65
Patents: 215.07687 Da
Monoisotopic Mass: 3.2
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	145.5
[M+Na]+	238.06609	160.0
[M+NH4]+	233.11069	156.1
[M+K]+	254.04003	149.3
[M-H]-	214.06959	152.0
[M+Na-2H]-	236.05154	155.9
[M]+	215.07632	150.1
[M]-	215.07742	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe