CID 19813177

1-bromo-4-(4-chlorophenyl)butan-2-one

Structural Information

Molecular Formula

C₁₀H₁₀BrClO

SMILES

C1=CC(=CC=C1CCC(=O)CBr)Cl

InChI

InChI=1S/C10H10BrClO/c11-7-10(13)6-3-8-1-4-9(12)5-2-8/h1-2,4-5H,3,6-7H2

InChIKey

QHIPMIUCKDMPEK-UHFFFAOYSA-N

Compound name

1-bromo-4-(4-chlorophenyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 259.96036 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]+	260.967636	146.1
[M+Na]+	282.949578	158.3
[M-H]-	258.953084	152.3
[M+NH4]+	277.994183	167.7
[M+K]+	298.923518	145.4
[M+H-H2O]+	242.957620	147.2
[M+HCOO]-	304.958561	163.0
[M+CH3COO]-	318.974211	191.3
[M+Na-2H]-	280.935026	152.6
[M]+	259.95981142	167.3
[M]-	259.96090858	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe