CID 478077

284681-82-9

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂S

SMILES

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

InChI

InChI=1S/C15H18N2O2S/c1-4-11(2)19-13-10-14(18)17(3)15(16-13)20-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3

InChIKey

KAEFEAKJHGNTSG-UHFFFAOYSA-N

Compound name

6-butan-2-yloxy-3-methyl-2-phenylsulfanylpyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 290.1089 Da
Monoisotopic Mass: 3.5
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	165.1
[M+Na]+	313.098118	174.2
[M-H]-	289.101624	169.6
[M+NH4]+	308.142723	178.9
[M+K]+	329.072058	169.6
[M+H-H2O]+	273.106160	156.4
[M+HCOO]-	335.107101	181.0
[M+CH3COO]-	349.122751	201.6
[M+Na-2H]-	311.083566	166.4
[M]+	290.10835142	170.4
[M]-	290.10944858	170.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.