CID 3001591

169772-16-1

Structural Information

Molecular Formula

C₁₂H₁₂N₂OS

SMILES

CC1=C(NC(=S)NC1=O)CC2=CC=CC=C2

InChI

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

InChIKey

LMYJDTWTSBWPEL-UHFFFAOYSA-N

Compound name

6-benzyl-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
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]+	233.07431	148.8
[M+Na]+	255.05625	159.2
[M-H]-	231.05975	151.1
[M+NH4]+	250.10085	163.7
[M+K]+	271.03019	151.7
[M+H-H2O]+	215.06429	141.6
[M+HCOO]-	277.06523	163.7
[M+CH3COO]-	291.08088	160.5
[M+Na-2H]-	253.04170	151.7
[M]+	232.06648	147.9
[M]-	232.06758	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe