CID 478079

284681-89-6

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂S

SMILES

CCC(C)OC1=NC(=CC(=O)N1)SC2=CC=CC=C2

InChI

InChI=1S/C14H16N2O2S/c1-3-10(2)18-14-15-12(17)9-13(16-14)19-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,16,17)

InChIKey

BBSORLBTHVPUAM-UHFFFAOYSA-N

Compound name

2-butan-2-yloxy-4-phenylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 276.09326 Da
Monoisotopic Mass: 3.3
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]+	277.100536	161.0
[M+Na]+	299.082478	169.2
[M-H]-	275.085984	163.9
[M+NH4]+	294.127083	174.3
[M+K]+	315.056418	163.9
[M+H-H2O]+	259.090520	152.6
[M+HCOO]-	321.091461	175.8
[M+CH3COO]-	335.107111	195.0
[M+Na-2H]-	297.067926	163.1
[M]+	276.09271142	163.7
[M]-	276.09380858	163.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.