CID 52951005

1220521-36-7

Structural Information

Molecular Formula

C₅H₆BrNO₂

SMILES

COCC1=CC(=NO1)Br

InChI

InChI=1S/C5H6BrNO2/c1-8-3-4-2-5(6)7-9-4/h2H,3H2,1H3

InChIKey

PXHOIDXCRSJZCB-UHFFFAOYSA-N

Compound name

3-bromo-5-(methoxymethyl)-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 190.95819 Da
Monoisotopic Mass: 1.1
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]+	191.965466	129.4
[M+Na]+	213.947408	142.6
[M-H]-	189.950914	135.5
[M+NH4]+	208.992013	152.1
[M+K]+	229.921348	134.6
[M+H-H2O]+	173.955450	129.7
[M+HCOO]-	235.956391	151.8
[M+CH3COO]-	249.972041	178.0
[M+Na-2H]-	211.932856	138.5
[M]+	190.95764142	151.3
[M]-	190.95873858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe