CID 11572352

1-bromo-4-(ethanesulfonyl)benzene

Structural Information

Molecular Formula

C₈H₉BrO₂S

SMILES

CCS(=O)(=O)C1=CC=C(C=C1)Br

InChI

InChI=1S/C8H9BrO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3

InChIKey

UGLVDQBMOMYGJF-UHFFFAOYSA-N

Compound name

1-bromo-4-ethylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 623
Patents: 247.95065 Da
Monoisotopic Mass: 2.4
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	134.9
[M+Na]+	270.93987	148.1
[M-H]-	246.94337	142.0
[M+NH4]+	265.98447	156.9
[M+K]+	286.91381	136.5
[M+H-H2O]+	230.94791	135.9
[M+HCOO]-	292.94885	151.8
[M+CH3COO]-	306.96450	186.3
[M+Na-2H]-	268.92532	142.1
[M]+	247.95010	156.5
[M]-	247.95120	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe