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

literature stripe

Patent stripe

patents stripe