CID 135417210

Chembl36189

Structural Information

Molecular Formula

C₁₃H₂₀N₂OS

SMILES

CCCC1=CC(=O)NC(=N1)SC2CCCCC2

InChI

InChI=1S/C13H20N2OS/c1-2-6-10-9-12(16)15-13(14-10)17-11-7-4-3-5-8-11/h9,11H,2-8H2,1H3,(H,14,15,16)

InChIKey

LBCINIXVCSNVIR-UHFFFAOYSA-N

Compound name

2-cyclohexylsulfanyl-4-propyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 252.12964 Da
Monoisotopic Mass: 3.2
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]+	253.136916	157.1
[M+Na]+	275.118858	163.1
[M-H]-	251.122364	159.0
[M+NH4]+	270.163463	171.4
[M+K]+	291.092798	157.9
[M+H-H2O]+	235.126900	149.0
[M+HCOO]-	297.127841	168.8
[M+CH3COO]-	311.143491	190.1
[M+Na-2H]-	273.104306	157.8
[M]+	252.12909142	154.5
[M]-	252.13018858	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.