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

19070
References

73424
Patents

232.0848 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.