CID 28401573

1019453-85-0

Structural Information

Molecular Formula

C₁₄H₁₅NS

SMILES

CC1=CC(=C(C=C1)SC2=CC=CC=C2N)C

InChI

InChI=1S/C14H15NS/c1-10-7-8-13(11(2)9-10)16-14-6-4-3-5-12(14)15/h3-9H,15H2,1-2H3

InChIKey

BJHMYQKFVFJZDC-UHFFFAOYSA-N

Compound name

2-(2,4-dimethylphenyl)sulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 229.09251 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]+	230.099786	149.4
[M+Na]+	252.081728	158.5
[M-H]-	228.085234	156.4
[M+NH4]+	247.126333	168.1
[M+K]+	268.055668	153.1
[M+H-H2O]+	212.089770	142.6
[M+HCOO]-	274.090711	169.1
[M+CH3COO]-	288.106361	193.3
[M+Na-2H]-	250.067176	151.8
[M]+	229.09196142	150.3
[M]-	229.09305858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe