CID 735823

50413-24-6

Structural Information

Molecular Formula

C₉H₉BrO₃S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(=O)CBr

InChI

InChI=1S/C9H9BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3

InChIKey

JOCMYOUZIDSYFO-UHFFFAOYSA-N

Compound name

2-bromo-1-(4-methylsulfonylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 586
Patents: 275.9456 Da
Monoisotopic Mass: 1.6
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]+	276.95288	137.4
[M+Na]+	298.93482	139.8
[M+NH4]+	293.97942	141.4
[M+K]+	314.90876	140.1
[M-H]-	274.93832	136.6
[M+Na-2H]-	296.92027	140.6
[M]+	275.94505	136.7
[M]-	275.94615	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe