CID 454567

1-ethyl-6-(phenylthio)thymine

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

CCN1C(=C(C(=O)NC1=O)C)SC2=CC=CC=C2

InChI

InChI=1S/C13H14N2O2S/c1-3-15-12(9(2)11(16)14-13(15)17)18-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,16,17)

InChIKey

IHVOGKKVBQKZSA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 262.0776 Da
Monoisotopic Mass: 2.2
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]+	263.084876	156.3
[M+Na]+	285.066818	167.3
[M-H]-	261.070324	160.1
[M+NH4]+	280.111423	170.8
[M+K]+	301.040758	161.1
[M+H-H2O]+	245.074860	148.5
[M+HCOO]-	307.075801	172.5
[M+CH3COO]-	321.091451	192.8
[M+Na-2H]-	283.052266	158.4
[M]+	262.07705142	159.3
[M]-	262.07814858	159.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.