CID 24700407

2-phenylmethanesulfonylethan-1-amine

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

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

InChI

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

InChIKey

HFXOJXCIDOLORW-UHFFFAOYSA-N

Compound name

2-benzylsulfonylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
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	141.4
[M+Na]+	222.05592	148.9
[M-H]-	198.05942	144.6
[M+NH4]+	217.10052	160.5
[M+K]+	238.02986	145.5
[M+H-H2O]+	182.06396	135.5
[M+HCOO]-	244.06490	160.3
[M+CH3COO]-	258.08055	182.0
[M+Na-2H]-	220.04137	146.2
[M]+	199.06615	142.6
[M]-	199.06725	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe