CID 3021528

5-(p-phenetidinomethyl)-2-thiouracil

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂S

SMILES

CCOC1=CC=C(C=C1)NCC2=CNC(=S)NC2=O

InChI

InChI=1S/C13H15N3O2S/c1-2-18-11-5-3-10(4-6-11)14-7-9-8-15-13(19)16-12(9)17/h3-6,8,14H,2,7H2,1H3,(H2,15,16,17,19)

InChIKey

WCIRMYLZQFYTER-UHFFFAOYSA-N

Compound name

5-[(4-ethoxyanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.0885 Da
Monoisotopic Mass: 1.5
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]+	278.095776	160.2
[M+Na]+	300.077718	169.0
[M-H]-	276.081224	162.1
[M+NH4]+	295.122323	172.7
[M+K]+	316.051658	161.6
[M+H-H2O]+	260.085760	152.1
[M+HCOO]-	322.086701	175.9
[M+CH3COO]-	336.102351	194.3
[M+Na-2H]-	298.063166	163.4
[M]+	277.08795142	160.3
[M]-	277.08904858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.