CID 21296129

2-bromo-1-(isoxazol-3-yl)ethanone

Structural Information

Molecular Formula

C₅H₄BrNO₂

SMILES

C1=CON=C1C(=O)CBr

InChI

InChI=1S/C5H4BrNO2/c6-3-5(8)4-1-2-9-7-4/h1-2H,3H2

InChIKey

LBLQLLDXYAESSQ-UHFFFAOYSA-N

Compound name

2-bromo-1-(1,2-oxazol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 188.94254 Da
Monoisotopic Mass: 1.2
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]+	189.94982	132.8
[M+Na]+	211.93176	135.0
[M+NH4]+	206.97636	137.0
[M+K]+	227.90570	137.9
[M-H]-	187.93526	132.7
[M+Na-2H]-	209.91721	134.9
[M]+	188.94199	131.7
[M]-	188.94309	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe