CID 24271131

1017432-85-7

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC1=CC(=C(C=C1)C)C2=CC(=NO2)C(=O)O

InChI

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

InChIKey

ITPIYDSXRNGMAX-UHFFFAOYSA-N

Compound name

5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 217.0739 Da
Monoisotopic Mass: 2.6
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	145.1
[M+Na]+	240.06312	154.9
[M-H]-	216.06662	151.0
[M+NH4]+	235.10772	162.5
[M+K]+	256.03706	153.1
[M+H-H2O]+	200.07116	138.6
[M+HCOO]-	262.07210	167.1
[M+CH3COO]-	276.08775	185.6
[M+Na-2H]-	238.04857	148.8
[M]+	217.07335	147.8
[M]-	217.07445	147.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.