CID 2780659

199803-23-1

Structural Information

Molecular Formula

C₁₃H₁₂ClNS

SMILES

CC1=CC=C(C=C1)SC2=C(C=CC=C2Cl)N

InChI

InChI=1S/C13H12ClNS/c1-9-5-7-10(8-6-9)16-13-11(14)3-2-4-12(13)15/h2-8H,15H2,1H3

InChIKey

SNUKATAODXKQMW-UHFFFAOYSA-N

Compound name

3-chloro-2-(4-methylphenyl)sulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 249.0379 Da
Monoisotopic Mass: 4.3
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	152.9
[M+Na]+	272.02712	169.0
[M+NH4]+	267.07172	163.7
[M+K]+	288.00106	157.7
[M-H]-	248.03062	159.6
[M+Na-2H]-	270.01257	162.8
[M]+	249.03735	158.2
[M]-	249.03845	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe