CID 464757

6-phse-acyl-t

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₃Se

SMILES

CCOCN1C(=C(C(=O)NC1=O)C)[Se]C2=CC=CC=C2

InChI

InChI=1S/C14H16N2O3Se/c1-3-19-9-16-13(10(2)12(17)15-14(16)18)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,17,18)

InChIKey

QFUBCRCXTQJKTA-UHFFFAOYSA-N

Compound name

1-(ethoxymethyl)-5-methyl-6-phenylselanylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 340.03262 Da
Monoisotopic Mass: None
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]+	341.03990	174.1
[M+Na]+	363.02184	183.3
[M-H]-	339.02534	176.9
[M+NH4]+	358.06644	186.6
[M+K]+	378.99578	178.1
[M+H-H2O]+	323.02988	164.5
[M+HCOO]-	385.03082	194.1
[M+CH3COO]-	399.04647	199.6
[M+Na-2H]-	361.00729	176.9
[M]+	340.03207	177.0
[M]-	340.03317	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe