CID 135442281

Chembl315450

Structural Information

Molecular Formula

C₁₈H₂₂N₂OS

SMILES

CC(C1=CC=CC=C1)C2=CC(=O)NC(=N2)SC3CCCCC3

InChI

InChI=1S/C18H22N2OS/c1-13(14-8-4-2-5-9-14)16-12-17(21)20-18(19-16)22-15-10-6-3-7-11-15/h2,4-5,8-9,12-13,15H,3,6-7,10-11H2,1H3,(H,19,20,21)

InChIKey

KPLKLISVBLMWNB-UHFFFAOYSA-N

Compound name

2-cyclohexylsulfanyl-4-(1-phenylethyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 314.1453 Da
Monoisotopic Mass: 4.3
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]+	315.152576	172.8
[M+Na]+	337.134518	177.7
[M-H]-	313.138024	177.4
[M+NH4]+	332.179123	183.8
[M+K]+	353.108458	171.0
[M+H-H2O]+	297.142560	163.2
[M+HCOO]-	359.143501	183.2
[M+CH3COO]-	373.159151	181.4
[M+Na-2H]-	335.119966	172.7
[M]+	314.14475142	168.6
[M]-	314.14584858	168.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.