CID 14414

1-diethylaminoethylphenobarbital

Structural Information

Molecular Formula

C₁₈H₂₅N₃O₃

SMILES

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

InChI

InChI=1S/C18H25N3O3/c1-4-18(14-10-8-7-9-11-14)15(22)19-17(24)21(16(18)23)13-12-20(5-2)6-3/h7-11H,4-6,12-13H2,1-3H3,(H,19,22,24)

InChIKey

JPSKYEDINNEHEB-UHFFFAOYSA-N

Compound name

1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 331.1896 Da
Monoisotopic Mass: 2.6
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]+	332.196876	178.9
[M+Na]+	354.178818	184.8
[M-H]-	330.182324	182.3
[M+NH4]+	349.223423	191.7
[M+K]+	370.152758	181.1
[M+H-H2O]+	314.186860	170.0
[M+HCOO]-	376.187801	196.1
[M+CH3COO]-	390.203451	214.3
[M+Na-2H]-	352.164266	179.9
[M]+	331.18905142	178.9
[M]-	331.19014858	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe