CID 135480644

Chembl55429

Structural Information

Molecular Formula

C₁₀H₆Cl₂IN₃O

SMILES

C1=CC(=C(C=C1Cl)C2=C(C(=O)NC(=N2)N)I)Cl

InChI

InChI=1S/C10H6Cl2IN3O/c11-4-1-2-6(12)5(3-4)8-7(13)9(17)16-10(14)15-8/h1-3H,(H3,14,15,16,17)

InChIKey

HVRYWUNGKDMRNA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 380.89325 Da
Monoisotopic Mass: 2.3
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]+	381.90053	159.2
[M+Na]+	403.88247	164.4
[M-H]-	379.88597	154.8
[M+NH4]+	398.92707	168.9
[M+K]+	419.85641	162.8
[M+H-H2O]+	363.89051	149.0
[M+HCOO]-	425.89145	166.9
[M+CH3COO]-	439.90710	166.8
[M+Na-2H]-	401.86792	151.7
[M]+	380.89270	157.6
[M]-	380.89380	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe