CID 15918507

107737-89-3

Structural Information

Molecular Formula

C₈H₉BrO₃S

SMILES

C1=CC(=CC=C1S(=O)(=O)CCO)Br

InChI

InChI=1S/C8H9BrO3S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4,10H,5-6H2

InChIKey

JEYIKZQANLPVBY-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)sulfonylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 263.9456 Da
Monoisotopic Mass: 1.3
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]+	264.95288	138.8
[M+Na]+	286.93482	151.2
[M-H]-	262.93832	144.4
[M+NH4]+	281.97942	159.2
[M+K]+	302.90876	139.1
[M+H-H2O]+	246.94286	139.6
[M+HCOO]-	308.94380	154.4
[M+CH3COO]-	322.95945	185.8
[M+Na-2H]-	284.92027	145.6
[M]+	263.94505	159.9
[M]-	263.94615	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe