CID 5279544

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

Structural Information

Molecular Formula
C13H14BrIN2O6
SMILES
CC(=O)O[C@@H]1C[C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C(=C\I)/Br)CO
InChI
InChI=1S/C13H14BrIN2O6/c1-6(19)22-10-2-7(5-18)23-12(10)17-4-8(9(14)3-15)11(20)16-13(17)21/h3-4,7,10,12,18H,2,5H2,1H3,(H,16,20,21)/b9-3+/t7-,10+,12+/m0/s1
InChIKey
UOUACACVSQDHFT-ZIEUBTEJSA-N
Compound name
[(2R,3R,5S)-2-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.908 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.91528 184.9
[M+Na]+ 522.89722 188.6
[M-H]- 498.90072 183.4
[M+NH4]+ 517.94182 192.5
[M+K]+ 538.87116 183.9
[M+H-H2O]+ 482.90526 179.8
[M+HCOO]- 544.90620 193.9
[M+CH3COO]- 558.92185 215.0
[M+Na-2H]- 520.88267 173.3
[M]+ 499.90745 200.6
[M]- 499.90855 200.6
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.