CID 706052

379250-83-6

Structural Information

Molecular Formula

C₁₃H₁₃NO₄

SMILES

CC1=C(C(=NO1)C)COC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C13H13NO4/c1-8-12(9(2)18-14-8)7-17-11-5-3-10(4-6-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)

InChIKey

FZZOXUGENAQGIJ-UHFFFAOYSA-N

Compound name

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 247.08446 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]+	248.09174	153.9
[M+Na]+	270.07368	166.5
[M+NH4]+	265.11828	160.4
[M+K]+	286.04762	163.7
[M-H]-	246.07718	156.7
[M+Na-2H]-	268.05913	159.4
[M]+	247.08391	156.3
[M]-	247.08501	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe