CID 22121403

945612-38-4

Structural Information

Molecular Formula

C₁₂H₁₅BrO₂

SMILES

CCCCOC1=CC=CC(=C1)C(=O)CBr

InChI

InChI=1S/C12H15BrO2/c1-2-3-7-15-11-6-4-5-10(8-11)12(14)9-13/h4-6,8H,2-3,7,9H2,1H3

InChIKey

SJVRTFANSLQKMA-UHFFFAOYSA-N

Compound name

2-bromo-1-(3-butoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 270.02554 Da
Monoisotopic Mass: 3.9
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]+	271.03282	153.5
[M+Na]+	293.01476	163.6
[M-H]-	269.01826	159.4
[M+NH4]+	288.05936	173.6
[M+K]+	308.98870	152.8
[M+H-H2O]+	253.02280	153.1
[M+HCOO]-	315.02374	174.2
[M+CH3COO]-	329.03939	195.2
[M+Na-2H]-	291.00021	159.1
[M]+	270.02499	174.8
[M]-	270.02609	174.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe