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
2
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]+ 334.08223 178.0
[M+Na]+ 356.06417 187.4
[M-H]- 332.06767 181.4
[M+NH4]+ 351.10877 185.7
[M+K]+ 372.03811 181.2
[M+H-H2O]+ 316.07221 160.6
[M+HCOO]- 378.07315 193.8
[M+CH3COO]- 392.08880 215.6
[M+Na-2H]- 354.04962 181.5
[M]+ 333.07440 174.0
[M]- 333.07550 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.