CID 5905

Idoxuridine

Structural Information

Molecular Formula
C9H11IN2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O
InChI
InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKey
XQFRJNBWHJMXHO-RRKCRQDMSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3035
References

32525
Patents

353.97128 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.97856 160.0
[M+Na]+ 376.96050 162.4
[M-H]- 352.96400 154.9
[M+NH4]+ 372.00510 168.7
[M+K]+ 392.93444 165.4
[M+H-H2O]+ 336.96854 149.7
[M+HCOO]- 398.96948 171.9
[M+CH3COO]- 412.98513 192.4
[M+Na-2H]- 374.94595 149.7
[M]+ 353.97073 156.5
[M]- 353.97183 156.5
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

patents stripe