CID 28796746

[3-(ethanesulfonyl)phenyl]methanamine hydrochloride

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

CCS(=O)(=O)C1=CC=CC(=C1)CN

InChI

InChI=1S/C9H13NO2S/c1-2-13(11,12)9-5-3-4-8(6-9)7-10/h3-6H,2,7,10H2,1H3

InChIKey

PATBAXHTZOVOMD-UHFFFAOYSA-N

Compound name

(3-ethylsulfonylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 199.0667 Da
Monoisotopic Mass: -0.2
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

No literature data available for this compound.

Patent stripe

patents stripe