CID 454568

1-butyl-6-(phenylthio)thymine

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂S

SMILES

CCCCN1C(=C(C(=O)NC1=O)C)SC2=CC=CC=C2

InChI

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

InChIKey

LRAWIWVJQCNVJX-UHFFFAOYSA-N

Compound name

1-butyl-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 290.1089 Da
Monoisotopic Mass: 3.1
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	165.0
[M+Na]+	313.098118	175.1
[M-H]-	289.101624	168.4
[M+NH4]+	308.142723	178.3
[M+K]+	329.072058	168.4
[M+H-H2O]+	273.106160	156.7
[M+HCOO]-	335.107101	180.5
[M+CH3COO]-	349.122751	198.8
[M+Na-2H]-	311.083566	166.1
[M]+	290.10835142	168.7
[M]-	290.10944858	168.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.