CID 135480665

Chembl55163

Structural Information

Molecular Formula
C8H6IN3O2
SMILES
C1=COC=C1C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C8H6IN3O2/c9-5-6(4-1-2-14-3-4)11-8(10)12-7(5)13/h1-3H,(H3,10,11,12,13)
InChIKey
BUKSXHWXQIEQMQ-UHFFFAOYSA-N
Compound name
2-amino-4-(furan-3-yl)-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

302.95047 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.95775 149.2
[M+Na]+ 325.93969 152.6
[M-H]- 301.94319 146.3
[M+NH4]+ 320.98429 160.6
[M+K]+ 341.91363 155.5
[M+H-H2O]+ 285.94773 138.1
[M+HCOO]- 347.94867 166.8
[M+CH3COO]- 361.96432 189.3
[M+Na-2H]- 323.92514 142.7
[M]+ 302.94992 145.8
[M]- 302.95102 145.8
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.