CID 83333

3-(methylthio)-n-phenylaniline

Structural Information

Molecular Formula

C₁₃H₁₃NS

SMILES

CSC1=CC=CC(=C1)NC2=CC=CC=C2

InChI

InChI=1S/C13H13NS/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3

InChIKey

NGTRZJDYCCOXBA-UHFFFAOYSA-N

Compound name

3-methylsulfanyl-N-phenylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 215.07687 Da
Monoisotopic Mass: 4.0
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]+	216.08415	145.5
[M+Na]+	238.06609	160.3
[M+NH4]+	233.11069	156.2
[M+K]+	254.04003	149.4
[M-H]-	214.06959	152.2
[M+Na-2H]-	236.05154	156.3
[M]+	215.07632	150.2
[M]-	215.07742	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe