CID 20589097

1224635-68-0

Structural Information

Molecular Formula

C₇H₅Br₃O₃S

SMILES

C1=CC(=CC=C1O)S(=O)(=O)C(Br)(Br)Br

InChI

InChI=1S/C7H5Br3O3S/c8-7(9,10)14(12,13)6-3-1-5(11)2-4-6/h1-4,11H

InChIKey

BSOHJLASTSTRDH-UHFFFAOYSA-N

Compound name

4-(tribromomethylsulfonyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 405.75095 Da
Monoisotopic Mass: 3.3
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]+	406.75823	139.2
[M+Na]+	428.74017	148.0
[M-H]-	404.74367	144.4
[M+NH4]+	423.78477	153.1
[M+K]+	444.71411	131.9
[M+H-H2O]+	388.74821	154.5
[M+HCOO]-	450.74915	145.4
[M+CH3COO]-	464.76480	219.6
[M+Na-2H]-	426.72562	145.4
[M]+	405.75040	180.6
[M]-	405.75150	180.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe