CID 7141801

887360-50-1

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CCC1=CC=C(C=C1)C2=CC(=NO2)C(=O)O

InChI

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

InChIKey

FNTZJQFGZFDXPX-UHFFFAOYSA-N

Compound name

5-(4-ethylphenyl)-1,2-oxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 217.0739 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]+	218.08118	145.5
[M+Na]+	240.06312	154.3
[M-H]-	216.06662	150.9
[M+NH4]+	235.10772	162.5
[M+K]+	256.03706	152.5
[M+H-H2O]+	200.07116	138.7
[M+HCOO]-	262.07210	167.5
[M+CH3COO]-	276.08775	184.4
[M+Na-2H]-	238.04857	149.9
[M]+	217.07335	147.7
[M]-	217.07445	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe