CID 54846926

1226185-75-6

Structural Information

Molecular Formula

C₁₂H₁₁NO₄

SMILES

CC1=C(ON=C1C(=O)O)C2=CC=C(C=C2)OC

InChI

InChI=1S/C12H11NO4/c1-7-10(12(14)15)13-17-11(7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)

InChIKey

YAWVTDJJBKSDTD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 233.0688 Da
Monoisotopic Mass: 2.2
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]+	234.076076	148.0
[M+Na]+	256.058018	157.5
[M-H]-	232.061524	153.8
[M+NH4]+	251.102623	164.5
[M+K]+	272.031958	156.4
[M+H-H2O]+	216.066060	141.2
[M+HCOO]-	278.067001	170.2
[M+CH3COO]-	292.082651	187.8
[M+Na-2H]-	254.043466	151.8
[M]+	233.06825142	152.0
[M]-	233.06934858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe