CID 70838

Ethyl 5-methyl-3-phenylisoxazole-4-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CCOC(=O)C1=C(ON=C1C2=CC=CC=C2)C

InChI

InChI=1S/C13H13NO3/c1-3-16-13(15)11-9(2)17-14-12(11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3

InChIKey

WFAYOALRVTWYQB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 231.08954 Da
Monoisotopic Mass: 2.7
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]+	232.096816	149.8
[M+Na]+	254.078758	158.7
[M-H]-	230.082264	156.5
[M+NH4]+	249.123363	167.1
[M+K]+	270.052698	157.6
[M+H-H2O]+	214.086800	142.6
[M+HCOO]-	276.087741	173.0
[M+CH3COO]-	290.103391	189.3
[M+Na-2H]-	252.064206	154.1
[M]+	231.08899142	154.2
[M]-	231.09008858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.