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	140.9
[M+Na]+	255.95799	153.2
[M-H]-	231.96149	146.8
[M+NH4]+	251.00259	161.7
[M+K]+	271.93193	145.0
[M+H-H2O]+	215.96603	140.7
[M+HCOO]-	277.96697	162.0
[M+CH3COO]-	291.98262	184.8
[M+Na-2H]-	253.94344	147.7
[M]+	232.96822	163.4
[M]-	232.96932	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe