CID 135480671

Chembl52296

Structural Information

Molecular Formula
C9H7IN4O
SMILES
C1=CN=CC=C1C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C9H7IN4O/c10-6-7(5-1-3-12-4-2-5)13-9(11)14-8(6)15/h1-4H,(H3,11,13,14,15)
InChIKey
IVEIYGWMVMEYMU-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-4-pyridin-4-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
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

No patent data available for this compound.