CID 135402808

Thio-dabo 7f

Structural Information

Molecular Formula

C₁₇H₂₀N₂OS

SMILES

C1CCC(CC1)SC2=NC(=CC(=O)N2)CC3=CC=CC=C3

InChI

InChI=1S/C17H20N2OS/c20-16-12-14(11-13-7-3-1-4-8-13)18-17(19-16)21-15-9-5-2-6-10-15/h1,3-4,7-8,12,15H,2,5-6,9-11H2,(H,18,19,20)

InChIKey

LAVIBRZWCHONGE-UHFFFAOYSA-N

Compound name

4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 300.12964 Da
Monoisotopic Mass: 4.0
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]+	301.13692	168.6
[M+Na]+	323.11886	174.4
[M-H]-	299.12236	173.3
[M+NH4]+	318.16346	180.3
[M+K]+	339.09280	167.4
[M+H-H2O]+	283.12690	159.1
[M+HCOO]-	345.12784	180.5
[M+CH3COO]-	359.14349	177.8
[M+Na-2H]-	321.10431	170.0
[M]+	300.12909	164.7
[M]-	300.13019	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe