CID 139594581

951009-69-1

Structural Information

Molecular Formula
C18H11N3O4
SMILES
C1=CC=C(C(=C1)C#N)OC2=CC(=NC=N2)OC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H11N3O4/c19-10-12-5-1-3-7-14(12)24-16-9-17(21-11-20-16)25-15-8-4-2-6-13(15)18(22)23/h1-9,11H,(H,22,23)
InChIKey
COKFURSZLRZHAC-UHFFFAOYSA-N
Compound name
2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

333.07495 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.082226 178.0
[M+Na]+ 356.064168 187.4
[M-H]- 332.067674 181.4
[M+NH4]+ 351.108773 185.7
[M+K]+ 372.038108 181.2
[M+H-H2O]+ 316.072210 160.6
[M+HCOO]- 378.073151 193.8
[M+CH3COO]- 392.088801 215.6
[M+Na-2H]- 354.049616 181.5
[M]+ 333.07440142 174.0
[M]- 333.07549858 174.0
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

No patent data available for this compound.