CID 96081

4-(phenylthio)aniline

Structural Information

Molecular Formula

C₁₂H₁₁NS

SMILES

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

InChI

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

InChIKey

TZQVSGOOKNNDFU-UHFFFAOYSA-N

Compound name

4-phenylsulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1004
Patents: 201.06122 Da
Monoisotopic Mass: 2.9
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]+	202.06850	140.6
[M+Na]+	224.05044	148.8
[M-H]-	200.05394	147.2
[M+NH4]+	219.09504	159.8
[M+K]+	240.02438	143.8
[M+H-H2O]+	184.05848	133.9
[M+HCOO]-	246.05942	161.0
[M+CH3COO]-	260.07507	153.9
[M+Na-2H]-	222.03589	145.5
[M]+	201.06067	140.0
[M]-	201.06177	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe