CID 49757562

92536-10-2

Structural Information

Molecular Formula

C₉H₁₃NO₃S

SMILES

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

InChI

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

InChIKey

PJIINHIXSQPBBO-UHFFFAOYSA-N

Compound name

2-amino-1-(4-methylsulfonylphenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
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]+	216.068886	144.6
[M+Na]+	238.050828	151.9
[M-H]-	214.054334	146.6
[M+NH4]+	233.095433	162.4
[M+K]+	254.024768	148.7
[M+H-H2O]+	198.058870	139.0
[M+HCOO]-	260.059811	161.0
[M+CH3COO]-	274.075461	183.7
[M+Na-2H]-	236.036276	147.4
[M]+	215.06106142	145.0
[M]-	215.06215858	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe