CID 5279530

[(2r,3s,5r)-5-[5-(2-bromoethynyl)-2,4-dioxo-pyrimidin-1-yl]-2-(hydroxymethyl)tetrahydrofuran-3-yl] acetate

Structural Information

Molecular Formula
C13H13BrN2O6
SMILES
CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C#CBr
InChI
InChI=1S/C13H13BrN2O6/c1-7(18)21-9-4-11(22-10(9)6-17)16-5-8(2-3-14)12(19)15-13(16)20/h5,9-11,17H,4,6H2,1H3,(H,15,19,20)/t9-,10+,11+/m0/s1
InChIKey
BJKJVKMXPSKGNA-HBNTYKKESA-N
Compound name
[(2R,3S,5R)-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.9957 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.00298 166.2
[M+Na]+ 394.98492 179.1
[M-H]- 370.98842 167.7
[M+NH4]+ 390.02952 177.1
[M+K]+ 410.95886 167.7
[M+H-H2O]+ 354.99296 158.1
[M+HCOO]- 416.99390 177.8
[M+CH3COO]- 431.00955 209.7
[M+Na-2H]- 392.97037 166.2
[M]+ 371.99515 178.5
[M]- 371.99625 178.5
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.