CID 135414351

Chembl205026

Structural Information

Molecular Formula
C9H6N2O5
SMILES
C1=COC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C9H6N2O5/c12-6-5(9(14)15)10-7(11-8(6)13)4-2-1-3-16-4/h1-3,12H,(H,14,15)(H,10,11,13)
InChIKey
PAQPHTZYNPKGGZ-UHFFFAOYSA-N
Compound name
2-(furan-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.02766 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03494 142.2
[M+Na]+ 245.01688 152.1
[M-H]- 221.02038 144.4
[M+NH4]+ 240.06148 156.1
[M+K]+ 260.99082 149.7
[M+H-H2O]+ 205.02492 135.2
[M+HCOO]- 267.02586 161.3
[M+CH3COO]- 281.04151 178.6
[M+Na-2H]- 243.00233 146.4
[M]+ 222.02711 142.7
[M]- 222.02821 142.7
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.