CID 217018

Diethylphenobarbital

Structural Information

Molecular Formula

C₁₆H₂₀N₂O₃

SMILES

CCC1(C(=O)N(C(=O)N(C1=O)CC)CC)C2=CC=CC=C2

InChI

InChI=1S/C16H20N2O3/c1-4-16(12-10-8-7-9-11-12)13(19)17(5-2)15(21)18(6-3)14(16)20/h7-11H,4-6H2,1-3H3

InChIKey

UGVJFCFVDRFHFP-UHFFFAOYSA-N

Compound name

1,3,5-triethyl-5-phenyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.1474 Da
Monoisotopic Mass: 2.3
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]+	289.154676	165.3
[M+Na]+	311.136618	174.3
[M-H]-	287.140124	169.6
[M+NH4]+	306.181223	180.7
[M+K]+	327.110558	170.6
[M+H-H2O]+	271.144660	157.3
[M+HCOO]-	333.145601	183.3
[M+CH3COO]-	347.161251	203.6
[M+Na-2H]-	309.122066	167.3
[M]+	288.14685142	166.4
[M]-	288.14794858	166.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.