CID 453569

136632-02-5

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₄Se

SMILES

C1=CC=C(C=C1)[Se]C2=CC(=O)NC(=O)N2COCCO

InChI

InChI=1S/C13H14N2O4Se/c16-6-7-19-9-15-12(8-11(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)

InChIKey

MSHMPATWDDEABX-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethoxymethyl)-6-phenylselanylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 342.01187 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]+	343.01915	172.8
[M+Na]+	365.00109	180.9
[M-H]-	341.00459	173.9
[M+NH4]+	360.04569	184.1
[M+K]+	380.97503	175.6
[M+H-H2O]+	325.00913	163.2
[M+HCOO]-	387.01007	191.8
[M+CH3COO]-	401.02572	195.1
[M+Na-2H]-	362.98654	176.5
[M]+	342.01132	174.5
[M]-	342.01242	174.5

Literature stripe

literature stripe

Patent stripe

patents stripe