CID 135402746

Thio-dabo 3dd

Structural Information

Molecular Formula

C₁₉H₂₄N₂OS

SMILES

CCC(C1=CC=CC=C1)C2=CC(=O)NC(=N2)SC3CCCCC3

InChI

InChI=1S/C19H24N2OS/c1-2-16(14-9-5-3-6-10-14)17-13-18(22)21-19(20-17)23-15-11-7-4-8-12-15/h3,5-6,9-10,13,15-16H,2,4,7-8,11-12H2,1H3,(H,20,21,22)

InChIKey

FGMXMULQDHJUFC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 328.16095 Da
Monoisotopic Mass: 4.6
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]+	329.168226	177.0
[M+Na]+	351.150168	181.4
[M-H]-	327.153674	181.3
[M+NH4]+	346.194773	187.4
[M+K]+	367.124108	174.5
[M+H-H2O]+	311.158210	167.2
[M+HCOO]-	373.159151	187.1
[M+CH3COO]-	387.174801	185.1
[M+Na-2H]-	349.135616	176.4
[M]+	328.16040142	173.1
[M]-	328.16149858	173.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.