CID 135434748

5,6-dihydroxy-2-(3-isoquinolyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C14H9N3O4
SMILES
C1=CC=C2C=NC(=CC2=C1)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C14H9N3O4/c18-11-10(14(20)21)16-12(17-13(11)19)9-5-7-3-1-2-4-8(7)6-15-9/h1-6,18H,(H,20,21)(H,16,17,19)
InChIKey
FDJPOKMODRJJRQ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-isoquinolin-3-yl-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0593 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06658 162.2
[M+Na]+ 306.04852 172.2
[M-H]- 282.05202 162.9
[M+NH4]+ 301.09312 172.6
[M+K]+ 322.02246 166.2
[M+H-H2O]+ 266.05656 153.2
[M+HCOO]- 328.05750 177.7
[M+CH3COO]- 342.07315 172.4
[M+Na-2H]- 304.03397 168.1
[M]+ 283.05875 161.2
[M]- 283.05985 161.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.