CID 96308

6969-14-8

Structural Information

Molecular Formula

C₁₃H₁₂ClNS

SMILES

C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)N

InChI

InChI=1S/C13H12ClNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2

InChIKey

GLWJXRWRWISHMX-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)sulfanylmethyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 249.0379 Da
Monoisotopic Mass: 3.9
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]+	250.04518	151.6
[M+Na]+	272.02712	160.8
[M-H]-	248.03062	158.2
[M+NH4]+	267.07172	170.0
[M+K]+	288.00106	154.0
[M+H-H2O]+	232.03516	145.6
[M+HCOO]-	294.03610	167.0
[M+CH3COO]-	308.05175	164.3
[M+Na-2H]-	270.01257	154.7
[M]+	249.03735	153.7
[M]-	249.03845	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe