CID 135480669

Chembl54061

Structural Information

Molecular Formula
C9H7IN4O
SMILES
C1=CC(=CN=C1)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C9H7IN4O/c10-6-7(5-2-1-3-12-4-5)13-9(11)14-8(6)15/h1-4H,(H3,11,13,14,15)
InChIKey
GHCGQOADHIHHNK-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-4-pyridin-3-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

313.96646 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.97374 151.4
[M+Na]+ 336.95568 154.5
[M-H]- 312.95918 146.1
[M+NH4]+ 332.00028 160.5
[M+K]+ 352.92962 155.2
[M+H-H2O]+ 296.96372 139.1
[M+HCOO]- 358.96466 167.3
[M+CH3COO]- 372.98031 159.0
[M+Na-2H]- 334.94113 146.6
[M]+ 313.96591 146.1
[M]- 313.96701 146.1
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