CID 72206933

1196152-59-6

Structural Information

Molecular Formula

C₇H₆BrNO₂

SMILES

CC(=O)C1=CC(=NC=C1O)Br

InChI

InChI=1S/C7H6BrNO2/c1-4(10)5-2-7(8)9-3-6(5)11/h2-3,11H,1H3

InChIKey

PQJJPTARULSWAN-UHFFFAOYSA-N

Compound name

1-(2-bromo-5-hydroxy-4-pyridinyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 214.95819 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]+	215.965466	133.2
[M+Na]+	237.947408	145.8
[M-H]-	213.950914	137.6
[M+NH4]+	232.992013	153.8
[M+K]+	253.921348	135.2
[M+H-H2O]+	197.955450	133.4
[M+HCOO]-	259.956391	152.9
[M+CH3COO]-	273.972041	182.2
[M+Na-2H]-	235.932856	140.6
[M]+	214.95764142	152.0
[M]-	214.95873858	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe