CID 520633

3343-45-1

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)CO)Br

InChI

InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2

InChIKey

FGROGLJVXNYNQC-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-2-hydroxyethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 259
Patents: 213.96294 Da
Monoisotopic Mass: 1.8
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]+	214.97022	135.8
[M+Na]+	236.95216	147.1
[M-H]-	212.95566	141.0
[M+NH4]+	231.99676	157.3
[M+K]+	252.92610	136.3
[M+H-H2O]+	196.96020	136.4
[M+HCOO]-	258.96114	156.3
[M+CH3COO]-	272.97679	181.4
[M+Na-2H]-	234.93761	143.0
[M]+	213.96239	153.9
[M]-	213.96349	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe