CID 135435156

Chembl300800

Structural Information

Molecular Formula

C₁₂H₁₂IN₃O₃

SMILES

COC1=CC(=CC(=C1)C2=C(C(=O)NC(=N2)N)I)OC

InChI

InChI=1S/C12H12IN3O3/c1-18-7-3-6(4-8(5-7)19-2)10-9(13)11(17)16-12(14)15-10/h3-5H,1-2H3,(H3,14,15,16,17)

InChIKey

OYIUBHYMNCFGDS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 372.99234 Da
Monoisotopic Mass: 0.9
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]+	373.999616	169.9
[M+Na]+	395.981558	173.0
[M-H]-	371.985064	166.2
[M+NH4]+	391.026163	178.3
[M+K]+	411.955498	174.7
[M+H-H2O]+	355.989600	157.6
[M+HCOO]-	417.990541	186.3
[M+CH3COO]-	432.006191	205.2
[M+Na-2H]-	393.967006	161.7
[M]+	372.99179142	168.4
[M]-	372.99288858	168.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.