CID 58053168

1226880-11-0

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

CC(=O)C1=NC(=C(C=C1)OC)Br

InChI

InChI=1S/C8H8BrNO2/c1-5(11)6-3-4-7(12-2)8(9)10-6/h3-4H,1-2H3

InChIKey

CQRAOIBFYFMYLM-UHFFFAOYSA-N

Compound name

1-(6-bromo-5-methoxypyridin-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 228.97385 Da
Monoisotopic Mass: 1.9
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]+	229.98113	136.7
[M+Na]+	251.96307	149.3
[M-H]-	227.96657	142.3
[M+NH4]+	247.00767	157.5
[M+K]+	267.93701	139.4
[M+H-H2O]+	211.97111	136.5
[M+HCOO]-	273.97205	157.5
[M+CH3COO]-	287.98770	187.4
[M+Na-2H]-	249.94852	144.1
[M]+	228.97330	157.6
[M]-	228.97440	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe