CID 2796947

32998-97-3

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

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

InChI

InChI=1S/C12H11NO3/c1-2-15-12(14)10-11(16-8-13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3

InChIKey

LFBYYERWTHYROG-UHFFFAOYSA-N

Compound name

ethyl 5-phenyl-1,3-oxazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 217.0739 Da
Monoisotopic Mass: 2.6
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]+	218.081176	145.4
[M+Na]+	240.063118	153.8
[M-H]-	216.066624	151.9
[M+NH4]+	235.107723	162.9
[M+K]+	256.037058	153.0
[M+H-H2O]+	200.071160	138.1
[M+HCOO]-	262.072101	169.0
[M+CH3COO]-	276.087751	185.1
[M+Na-2H]-	238.048566	150.9
[M]+	217.07335142	149.0
[M]-	217.07444858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe