CID 95927

4-bromophenyl sulfone

Structural Information

Molecular Formula

C₁₂H₈Br₂O₂S

SMILES

C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Br)Br

InChI

InChI=1S/C12H8Br2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H

InChIKey

QBNABJXQGRVIRA-UHFFFAOYSA-N

Compound name

1-bromo-4-(4-bromophenyl)sulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 971
Patents: 373.86118 Da
Monoisotopic Mass: 4.2
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]+	374.86846	143.9
[M+Na]+	396.85040	156.1
[M-H]-	372.85390	153.8
[M+NH4]+	391.89500	161.5
[M+K]+	412.82434	140.1
[M+H-H2O]+	356.85844	152.7
[M+HCOO]-	418.85938	156.7
[M+CH3COO]-	432.87503	210.1
[M+Na-2H]-	394.83585	151.4
[M]+	373.86063	180.0
[M]-	373.86173	180.0

Literature stripe

literature stripe

Patent stripe

patents stripe