CID 727920

2065-28-3

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OC

InChI

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

InChIKey

VJCQAWFSNYNJLG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 27
Patents: 217.0739 Da
Monoisotopic Mass: 2.3
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	145.0
[M+Na]+	240.063118	154.4
[M-H]-	216.066624	151.9
[M+NH4]+	235.107723	162.9
[M+K]+	256.037058	153.5
[M+H-H2O]+	200.071160	138.0
[M+HCOO]-	262.072101	168.6
[M+CH3COO]-	276.087751	186.3
[M+Na-2H]-	238.048566	149.9
[M]+	217.07335142	149.0
[M]-	217.07444858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe