CID 135402805

100142-46-9

Structural Information

Molecular Formula

C₁₂H₁₂N₂OS

SMILES

CSC1=NC(=CC(=O)N1)CC2=CC=CC=C2

InChI

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

InChIKey

FQRCZXHZAKAIFX-UHFFFAOYSA-N

Compound name

4-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 7
Patents: 232.06703 Da
Monoisotopic Mass: 2.1
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]+	233.07431	148.7
[M+Na]+	255.05625	158.4
[M-H]-	231.05975	152.0
[M+NH4]+	250.10085	164.1
[M+K]+	271.03019	152.5
[M+H-H2O]+	215.06429	140.9
[M+HCOO]-	277.06523	165.0
[M+CH3COO]-	291.08088	160.8
[M+Na-2H]-	253.04170	152.8
[M]+	232.06648	149.9
[M]-	232.06758	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe