CID 2760957

153402-45-0

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)CCN

InChI

InChI=1S/C9H13NO2S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3

InChIKey

XFXSJOHJDZJFCP-UHFFFAOYSA-N

Compound name

2-(4-methylsulfonylphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 147
Patents: 199.0667 Da
Monoisotopic Mass: 0.5
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]+	200.07398	142.5
[M+Na]+	222.05592	153.4
[M+NH4]+	217.10052	150.4
[M+K]+	238.02986	146.1
[M-H]-	198.05942	144.0
[M+Na-2H]-	220.04137	148.1
[M]+	199.06615	144.9
[M]-	199.06725	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe