CID 135434372

5,6-dihydroxy-2-[3-(3-hydroxyprop-1-ynyl)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C14H10N2O5
SMILES
C1=CC(=CC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)C#CCO
InChI
InChI=1S/C14H10N2O5/c17-6-2-4-8-3-1-5-9(7-8)12-15-10(14(20)21)11(18)13(19)16-12/h1,3,5,7,17-18H,6H2,(H,20,21)(H,15,16,19)
InChIKey
CCUDOLRHVBLHHR-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-(3-hydroxyprop-1-ynyl)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.05896 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06624 166.9
[M+Na]+ 309.04818 177.0
[M-H]- 285.05168 164.3
[M+NH4]+ 304.09278 175.4
[M+K]+ 325.02212 170.6
[M+H-H2O]+ 269.05622 152.8
[M+HCOO]- 331.05716 177.3
[M+CH3COO]- 345.07281 197.1
[M+Na-2H]- 307.03363 167.4
[M]+ 286.05841 159.5
[M]- 286.05951 159.5
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.