CID 53404658

956118-52-8

Structural Information

Molecular Formula

C₇H₈BrNO₃

SMILES

CCOC(=O)C1=C(N=CO1)CBr

InChI

InChI=1S/C7H8BrNO3/c1-2-11-7(10)6-5(3-8)9-4-12-6/h4H,2-3H2,1H3

InChIKey

VFIOWZYROYPJEZ-UHFFFAOYSA-N

Compound name

ethyl 4-(bromomethyl)-1,3-oxazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 232.96877 Da
Monoisotopic Mass: 1.5
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]+	233.97605	144.6
[M+Na]+	255.95799	146.3
[M+NH4]+	251.00259	148.0
[M+K]+	271.93193	149.3
[M-H]-	231.96149	144.0
[M+Na-2H]-	253.94344	145.5
[M]+	232.96822	143.2
[M]-	232.96932	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe