CID 5007910

3-(benzenesulfonyl)propan-1-amine

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)CCCN

InChI

InChI=1S/C9H13NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2

InChIKey

GHNFGRIDWGVTNH-UHFFFAOYSA-N

Compound name

3-(benzenesulfonyl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 57
Patents: 199.0667 Da
Monoisotopic Mass: 0.6
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	142.4
[M+Na]+	222.05592	152.9
[M+NH4]+	217.10052	150.3
[M+K]+	238.02986	145.4
[M-H]-	198.05942	143.8
[M+Na-2H]-	220.04137	148.2
[M]+	199.06615	144.6
[M]-	199.06725	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe