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
4
Annotation Hits

0
References

1
Patents

347.0906 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.097876 181.7
[M+Na]+ 370.079818 190.8
[M-H]- 346.083324 185.0
[M+NH4]+ 365.124423 188.9
[M+K]+ 386.053758 184.4
[M+H-H2O]+ 330.087860 164.1
[M+HCOO]- 392.088801 197.3
[M+CH3COO]- 406.104451 218.2
[M+Na-2H]- 368.065266 184.8
[M]+ 347.09005142 178.0
[M]- 347.09114858 178.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe