CID 135480630

Chembl56539

Structural Information

Molecular Formula

C₁₀H₇Cl₂N₃O

SMILES

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

InChI

InChI=1S/C10H7Cl2N3O/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

SHRZUNZYCBOEBR-UHFFFAOYSA-N

Compound name

2-amino-5-chloro-4-(3-chlorophenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11
Patents: 254.99661 Da
Monoisotopic Mass: 1.8
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]+	256.00389	150.4
[M+Na]+	277.98583	162.4
[M-H]-	253.98933	152.9
[M+NH4]+	273.03043	165.3
[M+K]+	293.95977	154.9
[M+H-H2O]+	237.99387	143.8
[M+HCOO]-	299.99481	162.9
[M+CH3COO]-	314.01046	162.4
[M+Na-2H]-	275.97128	155.3
[M]+	254.99606	151.0
[M]-	254.99716	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe