CID 16644604

1093405-08-3

Structural Information

Molecular Formula

C₉H₁₃NO₃S

SMILES

COC1=CC=C(C=C1)S(=O)(=O)CCN

InChI

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

InChIKey

QFEHAAZKPDZYLG-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)sulfonylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 15
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]+	216.06889	144.3
[M+Na]+	238.05083	152.5
[M-H]-	214.05433	147.8
[M+NH4]+	233.09543	163.0
[M+K]+	254.02477	149.6
[M+H-H2O]+	198.05887	138.3
[M+HCOO]-	260.05981	163.3
[M+CH3COO]-	274.07546	185.3
[M+Na-2H]-	236.03628	148.6
[M]+	215.06106	147.3
[M]-	215.06216	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe