CID 43806902

1-(2-aminoethoxy)-4-methanesulfonylbenzene

Structural Information

Molecular Formula

C₉H₁₃NO₃S

SMILES

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

InChI

InChI=1S/C9H13NO3S/c1-14(11,12)9-4-2-8(3-5-9)13-7-6-10/h2-5H,6-7,10H2,1H3

InChIKey

PBXVLTAMALBJHN-UHFFFAOYSA-N

Compound name

2-(4-methylsulfonylphenoxy)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 215.06161 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]+	216.068886	144.3
[M+Na]+	238.050828	152.5
[M-H]-	214.054334	147.8
[M+NH4]+	233.095433	163.0
[M+K]+	254.024768	149.6
[M+H-H2O]+	198.058870	138.3
[M+HCOO]-	260.059811	163.3
[M+CH3COO]-	274.075461	185.3
[M+Na-2H]-	236.036276	148.6
[M]+	215.06106142	147.3
[M]-	215.06215858	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe