CID 309193

Nsc211371

Structural Information

Molecular Formula

C₁₀H₈ClN₃O

SMILES

C1=CC(=CC=C1C2=C(NC(=O)N=C2)N)Cl

InChI

InChI=1S/C10H8ClN3O/c11-7-3-1-6(2-4-7)8-5-13-10(15)14-9(8)12/h1-5H,(H3,12,13,14,15)

InChIKey

UWRNHXMRIXESEG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 221.03558 Da
Monoisotopic Mass: 1.1
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]+	222.04286	144.8
[M+Na]+	244.02480	155.7
[M-H]-	220.02830	147.7
[M+NH4]+	239.06940	160.4
[M+K]+	259.99874	149.2
[M+H-H2O]+	204.03284	137.4
[M+HCOO]-	266.03378	162.5
[M+CH3COO]-	280.04943	157.3
[M+Na-2H]-	242.01025	151.2
[M]+	221.03503	143.9
[M]-	221.03613	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe