CID 57515846

1089706-28-4

Structural Information

Molecular Formula

C₈H₆BrFO₂

SMILES

CC(=O)C1=C(C(=CC(=C1)Br)F)O

InChI

InChI=1S/C8H6BrFO2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3

InChIKey

NBDDFAKYVVDWPU-UHFFFAOYSA-N

Compound name

1-(5-bromo-3-fluoro-2-hydroxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 231.95352 Da
Monoisotopic Mass: 2.6
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]+	232.960796	137.9
[M+Na]+	254.942738	150.9
[M-H]-	230.946244	142.5
[M+NH4]+	249.987343	159.2
[M+K]+	270.916678	139.7
[M+H-H2O]+	214.950780	137.8
[M+HCOO]-	276.951721	157.3
[M+CH3COO]-	290.967371	186.2
[M+Na-2H]-	252.928186	143.2
[M]+	231.95297142	155.6
[M]-	231.95406858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe