CID 77130023

1270556-34-7

Structural Information

Molecular Formula

C₉H₁₃NO₃S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(CO)N

InChI

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

InChIKey

VOUMOWIBXBPBRZ-UHFFFAOYSA-N

Compound name

2-amino-2-(4-methylsulfonylphenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 215.06161 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]+	216.06889	144.6
[M+Na]+	238.05083	151.9
[M-H]-	214.05433	146.6
[M+NH4]+	233.09543	162.4
[M+K]+	254.02477	148.7
[M+H-H2O]+	198.05887	139.0
[M+HCOO]-	260.05981	161.0
[M+CH3COO]-	274.07546	183.7
[M+Na-2H]-	236.03628	147.4
[M]+	215.06106	145.0
[M]-	215.06216	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe