CID 3005556

119770-73-9

Structural Information

Molecular Formula
C11H14BrIN2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(C(Br)I)O)CO)O
InChI
InChI=1S/C11H14BrIN2O6/c12-9(13)8(18)4-2-15(11(20)14-10(4)19)7-1-5(17)6(3-16)21-7/h2,5-9,16-18H,1,3H2,(H,14,19,20)/t5-,6+,7+,8?,9?/m0/s1
InChIKey
IALDGNHNLDIEIY-ALWYUHRNSA-N
Compound name
5-(2-bromo-1-hydroxy-2-iodoethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.908 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.91528 182.5
[M+Na]+ 498.89722 185.2
[M-H]- 474.90072 178.7
[M+NH4]+ 493.94182 189.5
[M+K]+ 514.87116 180.5
[M+H-H2O]+ 458.90526 177.5
[M+HCOO]- 520.90620 188.8
[M+CH3COO]- 534.92185 208.5
[M+Na-2H]- 496.88267 170.5
[M]+ 475.90745 195.5
[M]- 475.90855 195.5
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.