CID 96784

13738-70-0

Structural Information

Molecular Formula

C₁₃H₁₃NS

SMILES

C1=CC=C(C=C1)SCC2=CC=C(C=C2)N

InChI

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

InChIKey

BETHGEVRYKIURN-UHFFFAOYSA-N

Compound name

4-(phenylsulfanylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 30
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	145.0
[M+Na]+	238.06609	152.8
[M-H]-	214.06959	151.5
[M+NH4]+	233.11069	163.7
[M+K]+	254.04003	147.5
[M+H-H2O]+	198.07413	138.1
[M+HCOO]-	260.07507	165.1
[M+CH3COO]-	274.09072	157.9
[M+Na-2H]-	236.05154	149.4
[M]+	215.07632	144.7
[M]-	215.07742	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe