CID 100234

4(3h)-pyrimidinone, 3-(2-chlorophenyl)-2-(methylthio)-

Structural Information

Molecular Formula

C₁₁H₉ClN₂OS

SMILES

CSC1=NC=CC(=O)N1C2=CC=CC=C2Cl

InChI

InChI=1S/C11H9ClN2OS/c1-16-11-13-7-6-10(15)14(11)9-5-3-2-4-8(9)12/h2-7H,1H3

InChIKey

IDTUJLPSXBZZGV-UHFFFAOYSA-N

Compound name

3-(2-chlorophenyl)-2-methylsulfanylpyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.0124 Da
Monoisotopic Mass: 2.6
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]+	253.019676	149.2
[M+Na]+	275.001618	161.2
[M-H]-	251.005124	154.2
[M+NH4]+	270.046223	165.6
[M+K]+	290.975558	155.0
[M+H-H2O]+	235.009660	142.0
[M+HCOO]-	297.010601	162.6
[M+CH3COO]-	311.026251	162.3
[M+Na-2H]-	272.987066	153.1
[M]+	252.01185142	154.1
[M]-	252.01294858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.