CID 6483807

91569-59-4

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC1=CC=C(C=C1)C2=NOC(=C2C(=O)O)C

InChI

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

InChIKey

IAGFERXYANTCJG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
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]+	218.08118	146.2
[M+Na]+	240.06312	159.5
[M+NH4]+	235.10772	153.5
[M+K]+	256.03706	156.4
[M-H]-	216.06662	149.6
[M+Na-2H]-	238.04857	152.5
[M]+	217.07335	149.0
[M]-	217.07445	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe