CID 13545104

91569-55-0

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CCC1=C(C(=NO1)C2=CC=CC=C2)C(=O)O

InChI

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

InChIKey

BKVNATITQUEJFR-UHFFFAOYSA-N

Compound name

5-ethyl-3-phenyl-1,2-oxazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 217.0739 Da
Monoisotopic Mass: 2.4
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	145.5
[M+Na]+	240.063118	154.3
[M-H]-	216.066624	150.9
[M+NH4]+	235.107723	162.5
[M+K]+	256.037058	152.5
[M+H-H2O]+	200.071160	138.7
[M+HCOO]-	262.072101	167.5
[M+CH3COO]-	276.087751	184.4
[M+Na-2H]-	238.048566	149.9
[M]+	217.07335142	147.7
[M]-	217.07444858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe