CID 135480663

Chembl292588

Structural Information

Molecular Formula
C8H6IN3O2
SMILES
C1=COC(=C1)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C8H6IN3O2/c9-5-6(4-2-1-3-14-4)11-8(10)12-7(5)13/h1-3H,(H3,10,11,12,13)
InChIKey
UFAYJIFWNGBGPT-UHFFFAOYSA-N
Compound name
2-amino-4-(furan-2-yl)-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
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

patents stripe