CID 86007454

784177-15-7

Structural Information

Molecular Formula

C₁₃H₁₇BrO₂

SMILES

CCCCC1=CC(=C(C=C1)OC)C(=O)CBr

InChI

InChI=1S/C13H17BrO2/c1-3-4-5-10-6-7-13(16-2)11(8-10)12(15)9-14/h6-8H,3-5,9H2,1-2H3

InChIKey

KBYJSKVJFHGNCL-UHFFFAOYSA-N

Compound name

2-bromo-1-(5-butyl-2-methoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 284.0412 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]+	285.04848	157.2
[M+Na]+	307.03042	167.8
[M-H]-	283.03392	163.3
[M+NH4]+	302.07502	177.1
[M+K]+	323.00436	156.8
[M+H-H2O]+	267.03846	156.8
[M+HCOO]-	329.03940	177.5
[M+CH3COO]-	343.05505	199.0
[M+Na-2H]-	305.01587	161.7
[M]+	284.04065	179.2
[M]-	284.04175	179.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.