CID 135499671

Chembl32862

Structural Information

Molecular Formula

C₁₈H₂₂N₂OS

SMILES

C1CCC(CC1)SC2=NC(=CC(=O)N2)CCC3=CC=CC=C3

InChI

InChI=1S/C18H22N2OS/c21-17-13-15(12-11-14-7-3-1-4-8-14)19-18(20-17)22-16-9-5-2-6-10-16/h1,3-4,7-8,13,16H,2,5-6,9-12H2,(H,19,20,21)

InChIKey

IQIPRNDOQXBIDI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
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	178.1
[M-H]-	313.138024	177.3
[M+NH4]+	332.179123	183.9
[M+K]+	353.108458	170.9
[M+H-H2O]+	297.142560	163.0
[M+HCOO]-	359.143501	184.3
[M+CH3COO]-	373.159151	181.5
[M+Na-2H]-	335.119966	173.7
[M]+	314.14475142	169.2
[M]-	314.14584858	169.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.