CID 135402803

Thio-dabo 11d

Structural Information

Molecular Formula

C₂₀H₂₂N₂OS

SMILES

CCC(C)SC1=NC(=C(C(=O)N1)C)CC2=CC3=CC=CC=C3C=C2

InChI

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

InChIKey

CGMRQTLSKGOXDU-UHFFFAOYSA-N

Compound name

2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-2-ylmethyl)-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	179.8
[M+Na]+	361.134518	188.6
[M-H]-	337.138024	183.4
[M+NH4]+	356.179123	192.0
[M+K]+	377.108458	181.0
[M+H-H2O]+	321.142560	170.9
[M+HCOO]-	383.143501	192.1
[M+CH3COO]-	397.159151	189.4
[M+Na-2H]-	359.119966	180.9
[M]+	338.14475142	182.7
[M]-	338.14584858	182.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.