CID 135499674

Chembl288794

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂S

SMILES

CCC(C)SC1=NC(=CC(=O)N1)COC2=CC=CC=C2

InChI

InChI=1S/C15H18N2O2S/c1-3-11(2)20-15-16-12(9-14(18)17-15)10-19-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,16,17,18)

InChIKey

UHSYNASNDPMFQZ-UHFFFAOYSA-N

Compound name

2-butan-2-ylsulfanyl-4-(phenoxymethyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 290.1089 Da
Monoisotopic Mass: 3.0
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]+	291.116176	165.3
[M+Na]+	313.098118	173.1
[M-H]-	289.101624	168.1
[M+NH4]+	308.142723	178.1
[M+K]+	329.072058	167.5
[M+H-H2O]+	273.106160	156.7
[M+HCOO]-	335.107101	179.8
[M+CH3COO]-	349.122751	197.9
[M+Na-2H]-	311.083566	167.0
[M]+	290.10835142	168.3
[M]-	290.10944858	168.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.