CID 13626971

76596-53-7

Structural Information

Molecular Formula

C₅H₄BrNO₂

SMILES

CC(=O)C1=CC(=NO1)Br

InChI

InChI=1S/C5H4BrNO2/c1-3(8)4-2-5(6)7-9-4/h2H,1H3

InChIKey

NMCSUHDGEHKCQH-UHFFFAOYSA-N

Compound name

1-(3-bromo-1,2-oxazol-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 188.94254 Da
Monoisotopic Mass: 1.4
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	128.8
[M+Na]+	211.93176	142.0
[M-H]-	187.93526	135.0
[M+NH4]+	206.97636	151.3
[M+K]+	227.90570	133.8
[M+H-H2O]+	171.93980	129.2
[M+HCOO]-	233.94074	150.4
[M+CH3COO]-	247.95639	177.9
[M+Na-2H]-	209.91721	136.7
[M]+	188.94199	149.4
[M]-	188.94309	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe