CID 78906

5246-58-2

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

C1=CC(=CC=C1N)S(=O)(=O)CCO

InChI

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

InChIKey

CSCNRHJJGXZFGX-UHFFFAOYSA-N

Compound name

2-(4-aminophenyl)sulfonylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 214
Patents: 201.04596 Da
Monoisotopic Mass: -0.1
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