CID 23423642

3-(phenylsulfanyl)aniline hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₁NS

SMILES

C1=CC=C(C=C1)SC2=CC=CC(=C2)N

InChI

InChI=1S/C12H11NS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2

InChIKey

JMYWFKZHEPVSIS-UHFFFAOYSA-N

Compound name

3-phenylsulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 181
Patents: 201.06122 Da
Monoisotopic Mass: 3.0
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]+	202.068496	140.6
[M+Na]+	224.050438	148.8
[M-H]-	200.053944	147.2
[M+NH4]+	219.095043	159.8
[M+K]+	240.024378	143.8
[M+H-H2O]+	184.058480	133.9
[M+HCOO]-	246.059421	161.0
[M+CH3COO]-	260.075071	153.9
[M+Na-2H]-	222.035886	145.5
[M]+	201.06067142	140.0
[M]-	201.06176858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe