CID 49767422

2,4(1h,3h)-pyrimidinedione, 1-[(2r,5s)-2,5-dihydro-5-(hydroxymethyl)-2-furanyl]-5-(4-hydroxy-1-butynyl)-

Structural Information

Molecular Formula
C13H14N2O5
SMILES
C1=C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C#CCCO
InChI
InChI=1S/C13H14N2O5/c16-6-2-1-3-9-7-15(13(19)14-12(9)18)11-5-4-10(8-17)20-11/h4-5,7,10-11,16-17H,2,6,8H2,(H,14,18,19)/t10-,11+/m0/s1
InChIKey
SWZXRHQHJAFIIX-WDEREUQCSA-N
Compound name
5-(4-hydroxybut-1-ynyl)-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

278.09027 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.09755 159.6
[M+Na]+ 301.07949 170.0
[M-H]- 277.08299 158.5
[M+NH4]+ 296.12409 169.7
[M+K]+ 317.05343 165.0
[M+H-H2O]+ 261.08753 145.6
[M+HCOO]- 323.08847 171.3
[M+CH3COO]- 337.10412 195.8
[M+Na-2H]- 299.06494 160.1
[M]+ 278.08972 154.3
[M]- 278.09082 154.3
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.