CID 82372804

1357469-89-6

Structural Information

Molecular Formula

C₅H₄BrNO₃

SMILES

CC1=C(ON=C1Br)C(=O)O

InChI

InChI=1S/C5H4BrNO3/c1-2-3(5(8)9)10-7-4(2)6/h1H3,(H,8,9)

InChIKey

RKFAWHJJYHBCLY-UHFFFAOYSA-N

Compound name

3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid

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]+	205.944726	131.7
[M+Na]+	227.926668	145.1
[M-H]-	203.930174	136.9
[M+NH4]+	222.971273	153.1
[M+K]+	243.900608	136.4
[M+H-H2O]+	187.934710	132.2
[M+HCOO]-	249.935651	152.0
[M+CH3COO]-	263.951301	178.5
[M+Na-2H]-	225.912116	138.5
[M]+	204.93690142	152.2
[M]-	204.93799858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.