CID 2758809

127919-32-8

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₃

SMILES

CCOC(=O)C1=C(OC=N1)C2=CC=C(C=C2)Br

InChI

InChI=1S/C12H10BrNO3/c1-2-16-12(15)10-11(17-7-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3

InChIKey

IFMPSXDSMLDCNJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 294.9844 Da
Monoisotopic Mass: 3.2
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]+	295.99168	157.2
[M+Na]+	317.97362	169.3
[M-H]-	293.97712	166.3
[M+NH4]+	313.01822	175.6
[M+K]+	333.94756	160.1
[M+H-H2O]+	277.98166	156.4
[M+HCOO]-	339.98260	178.2
[M+CH3COO]-	353.99825	195.8
[M+Na-2H]-	315.95907	162.8
[M]+	294.98385	179.5
[M]-	294.98495	179.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe