CID 78905

5246-57-1

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

C1=CC(=CC(=C1)S(=O)(=O)CCO)N

InChI

InChI=1S/C8H11NO3S/c9-7-2-1-3-8(6-7)13(11,12)5-4-10/h1-3,6,10H,4-5,9H2

InChIKey

ASASRSMRAPYLQI-UHFFFAOYSA-N

Compound name

2-(3-aminophenyl)sulfonylethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 330
Patents: 201.04596 Da
Monoisotopic Mass: -0.4
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]+	202.05324	141.3
[M+Na]+	224.03518	151.3
[M+NH4]+	219.07978	148.4
[M+K]+	240.00912	145.2
[M-H]-	200.03868	141.7
[M+Na-2H]-	222.02063	146.0
[M]+	201.04541	143.1
[M]-	201.04651	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe