CID 135499672

Chembl285681

Structural Information

Molecular Formula

C₁₈H₂₂N₂OS

SMILES

CC1=C(N=C(NC1=O)SC2CCCC2)CCC3=CC=CC=C3

InChI

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

InChIKey

KYVKUIUIZXCBLA-UHFFFAOYSA-N

Compound name

2-cyclopentylsulfanyl-5-methyl-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: 4.1
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]+	315.152576	173.9
[M+Na]+	337.134518	181.4
[M-H]-	313.138024	179.7
[M+NH4]+	332.179123	187.6
[M+K]+	353.108458	174.4
[M+H-H2O]+	297.142560	165.3
[M+HCOO]-	359.143501	187.8
[M+CH3COO]-	373.159151	184.0
[M+Na-2H]-	335.119966	172.1
[M]+	314.14475142	173.3
[M]-	314.14584858	173.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.