CID 135402747

Thio-dabo 3ee

Structural Information

Molecular Formula

C₂₀H₂₂N₂OS

SMILES

CCC(C1=CC=CC2=CC=CC=C21)C3=CC(=O)NC(=N3)SC(C)C

InChI

InChI=1S/C20H22N2OS/c1-4-15(17-11-7-9-14-8-5-6-10-16(14)17)18-12-19(23)22-20(21-18)24-13(2)3/h5-13,15H,4H2,1-3H3,(H,21,22,23)

InChIKey

IZKGIUQGNNDGJJ-UHFFFAOYSA-N

Compound name

4-(1-naphthalen-1-ylpropyl)-2-propan-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: 4.9
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	179.2
[M+Na]+	361.134518	186.8
[M-H]-	337.138024	182.6
[M+NH4]+	356.179123	191.0
[M+K]+	377.108458	179.7
[M+H-H2O]+	321.142560	170.4
[M+HCOO]-	383.143501	190.5
[M+CH3COO]-	397.159151	188.5
[M+Na-2H]-	359.119966	180.1
[M]+	338.14475142	181.3
[M]-	338.14584858	181.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.