CID 3011929

1-[(2r,3r,4s,5r)-5-but-1-en-3-ynyl-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H12N2O5
SMILES
C#CC=C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O
InChI
InChI=1S/C12H12N2O5/c1-2-3-4-7-9(16)10(17)11(19-7)14-6-5-8(15)13-12(14)18/h1,3-7,9-11,16-17H,(H,13,15,18)/t7-,9-,10-,11-/m1/s1
InChIKey
MBJCKHOYYIFRLY-QCNRFFRDSA-N
Compound name
1-[(2R,3R,4S,5R)-5-but-1-en-3-ynyl-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.07462 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.081896 155.9
[M+Na]+ 287.063838 166.9
[M-H]- 263.067344 155.2
[M+NH4]+ 282.108443 166.7
[M+K]+ 303.037778 161.8
[M+H-H2O]+ 247.071880 142.5
[M+HCOO]- 309.072821 166.8
[M+CH3COO]- 323.088471 194.6
[M+Na-2H]- 285.049286 155.5
[M]+ 264.07407142 148.9
[M]- 264.07516858 148.9
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.