CID 135434385

2-(3-ethynylphenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C13H8N2O4
SMILES
C#CC1=CC(=CC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C13H8N2O4/c1-2-7-4-3-5-8(6-7)11-14-9(13(18)19)10(16)12(17)15-11/h1,3-6,16H,(H,18,19)(H,14,15,17)
InChIKey
SIRPQGIKCYKXSA-UHFFFAOYSA-N
Compound name
2-(3-ethynylphenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0484 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.05568 158.6
[M+Na]+ 279.03762 169.7
[M-H]- 255.04112 157.3
[M+NH4]+ 274.08222 168.9
[M+K]+ 295.01156 163.4
[M+H-H2O]+ 239.04566 144.6
[M+HCOO]- 301.04660 170.5
[M+CH3COO]- 315.06225 195.5
[M+Na-2H]- 277.02307 160.1
[M]+ 256.04785 151.5
[M]- 256.04895 151.5
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.