CID 90908196

2-bromo-1-[3-(cyclopentyloxy)phenyl]ethan-1-one

Structural Information

Molecular Formula

C₁₃H₁₅BrO₂

SMILES

C1CCC(C1)OC2=CC=CC(=C2)C(=O)CBr

InChI

InChI=1S/C13H15BrO2/c14-9-13(15)10-4-3-7-12(8-10)16-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9H2

InChIKey

WSNTXTKLOUFAST-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 282.02554 Da
Monoisotopic Mass: 3.6
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]+	283.032816	160.8
[M+Na]+	305.014758	169.8
[M-H]-	281.018264	169.3
[M+NH4]+	300.059363	181.7
[M+K]+	320.988698	159.2
[M+H-H2O]+	265.022800	160.4
[M+HCOO]-	327.023741	180.6
[M+CH3COO]-	341.039391	194.5
[M+Na-2H]-	303.000206	163.7
[M]+	282.02499142	178.0
[M]-	282.02608858	178.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe