CID 5279534

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

Structural Information

Molecular Formula
C13H14Br2N2O6
SMILES
CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)/C(=C\Br)/Br
InChI
InChI=1S/C13H14Br2N2O6/c1-6(19)22-9-2-11(23-10(9)5-18)17-4-7(8(15)3-14)12(20)16-13(17)21/h3-4,9-11,18H,2,5H2,1H3,(H,16,20,21)/b8-3+/t9-,10+,11+/m0/s1
InChIKey
VIMAQLLEXFDVFA-JBKWNAHRSA-N
Compound name
[(2R,3S,5R)-5-[5-[(E)-1,2-dibromoethenyl]-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

451.92188 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.92916 168.9
[M+Na]+ 474.91110 178.1
[M-H]- 450.91460 174.5
[M+NH4]+ 469.95570 180.2
[M+K]+ 490.88504 163.6
[M+H-H2O]+ 434.91914 175.5
[M+HCOO]- 496.92008 178.6
[M+CH3COO]- 510.93573 219.1
[M+Na-2H]- 472.89655 169.5
[M]+ 451.92133 203.2
[M]- 451.92243 203.2
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.