CID 66696825

823787-15-1

Structural Information

Molecular Formula

C₆H₈BrNO₃

SMILES

CCOC(=O)C1CC(=NO1)Br

InChI

InChI=1S/C6H8BrNO3/c1-2-10-6(9)4-3-5(7)8-11-4/h4H,2-3H2,1H3

InChIKey

OXBIKTVOBKHIME-UHFFFAOYSA-N

Compound name

ethyl 3-bromo-4,5-dihydro-1,2-oxazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 220.96877 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]+	221.97605	138.4
[M+Na]+	243.95799	150.2
[M-H]-	219.96149	144.1
[M+NH4]+	239.00259	159.7
[M+K]+	259.93193	142.4
[M+H-H2O]+	203.96603	138.4
[M+HCOO]-	265.96697	158.5
[M+CH3COO]-	279.98262	182.4
[M+Na-2H]-	241.94344	144.9
[M]+	220.96822	159.3
[M]-	220.96932	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe