CID 135439566

Chembl32916

Structural Information

Molecular Formula

C₂₀H₂₂N₂OS

SMILES

CCCC(C)SC1=NC(=CC(=O)N1)CC2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C20H22N2OS/c1-3-7-14(2)24-20-21-17(13-19(23)22-20)12-16-10-6-9-15-8-4-5-11-18(15)16/h4-6,8-11,13-14H,3,7,12H2,1-2H3,(H,21,22,23)

InChIKey

KGAQERZBAHNHJB-UHFFFAOYSA-N

Compound name

4-(naphthalen-1-ylmethyl)-2-pentan-2-ylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 338.1453 Da
Monoisotopic Mass: 5.1
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]+	339.152576	179.5
[M+Na]+	361.134518	187.4
[M-H]-	337.138024	182.8
[M+NH4]+	356.179123	191.4
[M+K]+	377.108458	179.8
[M+H-H2O]+	321.142560	170.4
[M+HCOO]-	383.143501	191.8
[M+CH3COO]-	397.159151	188.8
[M+Na-2H]-	359.119966	181.4
[M]+	338.14475142	182.0
[M]-	338.14584858	182.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.