CID 3001590

6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1h)-one

Structural Information

Molecular Formula

C₁₂H₁₂N₂OS

SMILES

CC1=CC(=CC=C1)CC2=CC(=O)NC(=S)N2

InChI

InChI=1S/C12H12N2OS/c1-8-3-2-4-9(5-8)6-10-7-11(15)14-12(16)13-10/h2-5,7H,6H2,1H3,(H2,13,14,15,16)

InChIKey

KHWQJTTWERTQIS-UHFFFAOYSA-N

Compound name

6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 232.06703 Da
Monoisotopic Mass: 1.9
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]+	233.074306	148.8
[M+Na]+	255.056248	159.2
[M-H]-	231.059754	151.1
[M+NH4]+	250.100853	163.7
[M+K]+	271.030188	151.7
[M+H-H2O]+	215.064290	141.6
[M+HCOO]-	277.065231	163.7
[M+CH3COO]-	291.080881	160.5
[M+Na-2H]-	253.041696	151.7
[M]+	232.06648142	147.9
[M]-	232.06757858	147.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.