CID 135434352

Chembl188307

Structural Information

Molecular Formula
C18H14N2O5
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H14N2O5/c21-15-14(18(23)24)19-16(20-17(15)22)12-7-4-8-13(9-12)25-10-11-5-2-1-3-6-11/h1-9,21H,10H2,(H,23,24)(H,19,20,22)
InChIKey
IHENRRNKCCTTGR-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-(3-phenylmethoxyphenyl)-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.09027 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09755 176.3
[M+Na]+ 361.07949 184.1
[M-H]- 337.08299 180.2
[M+NH4]+ 356.12409 184.3
[M+K]+ 377.05343 178.4
[M+H-H2O]+ 321.08753 166.2
[M+HCOO]- 383.08847 193.5
[M+CH3COO]- 397.10412 203.3
[M+Na-2H]- 359.06494 179.5
[M]+ 338.08972 176.1
[M]- 338.09082 176.1
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.