CID 135435125

Chembl58820

Structural Information

Molecular Formula

C₁₀H₇I₂N₃O

SMILES

C1=CC(=CC(=C1)I)C2=C(C(=O)NC(=N2)N)I

InChI

InChI=1S/C10H7I2N3O/c11-6-3-1-2-5(4-6)8-7(12)9(16)15-10(13)14-8/h1-4H,(H3,13,14,15,16)

InChIKey

VUPUOZQDFCHWCM-UHFFFAOYSA-N

Compound name

2-amino-5-iodo-4-(3-iodophenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 438.86786 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	439.87514	163.1
[M+Na]+	461.85708	158.2
[M-H]-	437.86058	154.0
[M+NH4]+	456.90168	167.6
[M+K]+	477.83102	165.3
[M+H-H2O]+	421.86512	149.3
[M+HCOO]-	483.86606	173.1
[M+CH3COO]-	497.88171	210.0
[M+Na-2H]-	459.84253	150.5
[M]+	438.86731	156.1
[M]-	438.86841	156.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.