CID 4962898

53983-15-6

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

CCOC(=O)C1=NOC(=C1C2=CC=CC=C2)N

InChI

InChI=1S/C12H12N2O3/c1-2-16-12(15)10-9(11(13)17-14-10)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3

InChIKey

VSCAOMUSYLNUIK-UHFFFAOYSA-N

Compound name

ethyl 5-amino-4-phenyl-1,2-oxazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 7
Patents: 232.0848 Da
Monoisotopic Mass: 2.2
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]+	233.092076	150.2
[M+Na]+	255.074018	158.6
[M-H]-	231.077524	156.5
[M+NH4]+	250.118623	166.8
[M+K]+	271.047958	157.3
[M+H-H2O]+	215.082060	142.7
[M+HCOO]-	277.083001	174.1
[M+CH3COO]-	291.098651	190.7
[M+Na-2H]-	253.059466	154.4
[M]+	232.08425142	152.5
[M]-	232.08534858	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe