CID 139512710

Schembl21384546

Structural Information

Molecular Formula

C₁₉H₁₃N₃O₄

SMILES

C1=CC=C(C(=C1)CC(=O)O)OC2=CC(=NC=N2)OC3=CC=CC=C3C#N

InChI

InChI=1S/C19H13N3O4/c20-11-14-6-2-4-8-16(14)26-18-10-17(21-12-22-18)25-15-7-3-1-5-13(15)9-19(23)24/h1-8,10,12H,9H2,(H,23,24)

InChIKey

PFEZJXAYGLNVAF-UHFFFAOYSA-N

Compound name

2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 347.0906 Da
Monoisotopic Mass: 3.1
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]+	348.09788	182.7
[M+Na]+	370.07982	197.0
[M+NH4]+	365.12442	185.1
[M+K]+	386.05376	186.9
[M-H]-	346.08332	179.1
[M+Na-2H]-	368.06527	188.9
[M]+	347.09005	182.9
[M]-	347.09115	182.9

Literature stripe

literature stripe

Patent stripe

patents stripe