CID 4763

Phenobarbital

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2

InChI

InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

InChIKey

DDBREPKUVSBGFI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 19064
References: 73199
Patents: 232.0848 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]+	233.09208	151.3
[M+Na]+	255.07402	159.3
[M-H]-	231.07752	152.7
[M+NH4]+	250.11862	166.9
[M+K]+	271.04796	154.6
[M+H-H2O]+	215.08206	144.0
[M+HCOO]-	277.08300	167.5
[M+CH3COO]-	291.09865	184.3
[M+Na-2H]-	253.05947	155.6
[M]+	232.08425	146.4
[M]-	232.08535	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe