CID 135434751

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

Structural Information

Molecular Formula
C9H12N2O5
SMILES
CCCC(C1=NC(=C(C(=O)N1)O)C(=O)O)O
InChI
InChI=1S/C9H12N2O5/c1-2-3-4(12)7-10-5(9(15)16)6(13)8(14)11-7/h4,12-13H,2-3H2,1H3,(H,15,16)(H,10,11,14)
InChIKey
YARLCWAHKUQSHT-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(1-hydroxybutyl)-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.07462 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08190 147.5
[M+Na]+ 251.06384 155.6
[M-H]- 227.06734 143.8
[M+NH4]+ 246.10844 160.3
[M+K]+ 267.03778 152.5
[M+H-H2O]+ 211.07188 141.1
[M+HCOO]- 273.07282 162.8
[M+CH3COO]- 287.08847 181.4
[M+Na-2H]- 249.04929 149.2
[M]+ 228.07407 146.7
[M]- 228.07517 146.7
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.