CID 5152818

Ac1np7l3

Structural Information

Molecular Formula

C₁₀H₇ClN₂O

SMILES

C1=CC(=CC=C1C2=CN=CNC2=O)Cl

InChI

InChI=1S/C10H7ClN2O/c11-8-3-1-7(2-4-8)9-5-12-6-13-10(9)14/h1-6H,(H,12,13,14)

InChIKey

MRYBHXBVGYPVCA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 206.02469 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]+	207.03197	139.3
[M+Na]+	229.01391	150.1
[M-H]-	205.01741	142.3
[M+NH4]+	224.05851	155.8
[M+K]+	244.98785	144.0
[M+H-H2O]+	189.02195	131.9
[M+HCOO]-	251.02289	156.5
[M+CH3COO]-	265.03854	152.3
[M+Na-2H]-	226.99936	147.2
[M]+	206.02414	139.6
[M]-	206.02524	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe