CID 454142

.b.-5i-dioxolaneu

Structural Information

Molecular Formula
C8H9IN2O5
SMILES
C1[C@@H](O[C@@H](O1)CO)N2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C8H9IN2O5/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
GFRQBEMRUYIKAQ-PHDIDXHHSA-N
Compound name
1-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

77
Patents

339.95563 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.96291 156.1
[M+Na]+ 362.94485 158.7
[M-H]- 338.94835 152.7
[M+NH4]+ 357.98945 164.6
[M+K]+ 378.91879 163.5
[M+H-H2O]+ 322.95289 145.7
[M+HCOO]- 384.95383 168.9
[M+CH3COO]- 398.96948 190.7
[M+Na-2H]- 360.93030 148.0
[M]+ 339.95508 154.3
[M]- 339.95618 154.3
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

patents stripe