CID 454140

5-bromo-1-[(2r,4r)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C8H9BrN2O5
SMILES
C1[C@@H](O[C@@H](O1)CO)N2C=C(C(=O)NC2=O)Br
InChI
InChI=1S/C8H9BrN2O5/c9-4-1-11(8(14)10-7(4)13)5-3-15-6(2-12)16-5/h1,5-6,12H,2-3H2,(H,10,13,14)/t5-,6-/m1/s1
InChIKey
PLHVEYZUKLKVIO-PHDIDXHHSA-N
Compound name
5-bromo-1-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

291.96948 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.97676 151.2
[M+Na]+ 314.95870 163.7
[M-H]- 290.96220 157.3
[M+NH4]+ 310.00330 165.9
[M+K]+ 330.93264 154.5
[M+H-H2O]+ 274.96674 150.4
[M+HCOO]- 336.96768 167.0
[M+CH3COO]- 350.98333 189.5
[M+Na-2H]- 312.94415 156.4
[M]+ 291.96893 170.5
[M]- 291.97003 170.5
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.