CID 46942161

272773-11-2

Structural Information

Molecular Formula

C₅H₄BrNO₃

SMILES

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

InChI

InChI=1S/C5H4BrNO3/c1-9-5(8)3-2-4(6)7-10-3/h2H,1H3

InChIKey

DEZOJAAMBSHBIS-UHFFFAOYSA-N

Compound name

methyl 3-bromo-1,2-oxazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.93745 Da
Monoisotopic Mass: 1.6
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]+	205.94473	131.3
[M+Na]+	227.92667	144.5
[M-H]-	203.93017	137.6
[M+NH4]+	222.97127	153.3
[M+K]+	243.90061	136.8
[M+H-H2O]+	187.93471	131.6
[M+HCOO]-	249.93565	153.2
[M+CH3COO]-	263.95130	179.2
[M+Na-2H]-	225.91212	139.3
[M]+	204.93690	153.2
[M]-	204.93800	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe