CID 232635

37891-95-5

Structural Information

Molecular Formula

C₈H₉BrO₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)CBr

InChI

InChI=1S/C8H9BrO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,6H2,1H3

InChIKey

KMWBOUMDQCYJHD-UHFFFAOYSA-N

Compound name

1-(bromomethylsulfonyl)-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 247.95065 Da
Monoisotopic Mass: 3.1
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]+	248.95793	132.2
[M+Na]+	270.93987	135.6
[M+NH4]+	265.98447	137.3
[M+K]+	286.91381	134.9
[M-H]-	246.94337	132.4
[M+Na-2H]-	268.92532	136.4
[M]+	247.95010	132.0
[M]-	247.95120	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe