CID 24703399

3-phenylmethanesulfonylpropan-1-amine

Structural Information

Molecular Formula

C₁₀H₁₅NO₂S

SMILES

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

InChI

InChI=1S/C10H15NO2S/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,11H2

InChIKey

SWVQQXJXLQSITA-UHFFFAOYSA-N

Compound name

3-benzylsulfonylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 213.08235 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]+	214.08963	145.8
[M+Na]+	236.07157	152.9
[M-H]-	212.07507	148.8
[M+NH4]+	231.11617	164.4
[M+K]+	252.04551	149.3
[M+H-H2O]+	196.07961	139.7
[M+HCOO]-	258.08055	164.4
[M+CH3COO]-	272.09620	185.1
[M+Na-2H]-	234.05702	150.2
[M]+	213.08180	147.4
[M]-	213.08290	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe