CID 9834755

443914-95-2

Structural Information

Molecular Formula

C₉H₈BrFO₂

SMILES

COC1=C(C=CC(=C1)C(=O)CBr)F

InChI

InChI=1S/C9H8BrFO2/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4H,5H2,1H3

InChIKey

LWUJSPVNTPCPSF-UHFFFAOYSA-N

Compound name

2-bromo-1-(4-fluoro-3-methoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 245.96918 Da
Monoisotopic Mass: 2.5
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]+	246.976456	142.5
[M+Na]+	268.958398	154.7
[M-H]-	244.961904	147.9
[M+NH4]+	264.003003	163.7
[M+K]+	284.932338	144.2
[M+H-H2O]+	228.966440	141.9
[M+HCOO]-	290.967381	163.1
[M+CH3COO]-	304.983031	190.3
[M+Na-2H]-	266.943846	148.4
[M]+	245.96863142	162.0
[M]-	245.96972858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe