CID 16729174

Iodacyclur

Structural Information

Molecular Formula
C8H11IN2O5
SMILES
C1=C(C(=O)NC(=O)N1COC(CO)CO)I
InChI
InChI=1S/C8H11IN2O5/c9-6-1-11(8(15)10-7(6)14)4-16-5(2-12)3-13/h1,5,12-13H,2-4H2,(H,10,14,15)
InChIKey
HIEVFJRWVCVOHR-UHFFFAOYSA-N
Compound name
1-(1,3-dihydroxypropan-2-yloxymethyl)-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

341.97128 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.97856 159.1
[M+Na]+ 364.96050 160.7
[M-H]- 340.96400 150.0
[M+NH4]+ 360.00510 167.7
[M+K]+ 380.93444 163.7
[M+H-H2O]+ 324.96854 148.5
[M+HCOO]- 386.96948 171.9
[M+CH3COO]- 400.98513 191.0
[M+Na-2H]- 362.94595 150.3
[M]+ 341.97073 157.6
[M]- 341.97183 157.7
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.