CID 22309061

954230-39-8

Structural Information

Molecular Formula

C₁₃H₁₂FNO₃

SMILES

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

InChI

InChI=1S/C13H12FNO3/c1-3-17-13(16)11-8(2)18-15-12(11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3

InChIKey

QQZTUBJEZZHCKF-UHFFFAOYSA-N

Compound name

ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 249.08012 Da
Monoisotopic Mass: 2.8
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]+	250.087396	152.3
[M+Na]+	272.069338	162.1
[M-H]-	248.072844	157.9
[M+NH4]+	267.113943	169.0
[M+K]+	288.043278	160.6
[M+H-H2O]+	232.077380	144.3
[M+HCOO]-	294.078321	174.4
[M+CH3COO]-	308.093971	193.2
[M+Na-2H]-	270.054786	155.3
[M]+	249.07957142	156.0
[M]-	249.08066858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe