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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.15468 165.3
[M+Na]+ 311.13662 174.3
[M-H]- 287.14012 169.6
[M+NH4]+ 306.18122 180.7
[M+K]+ 327.11056 170.6
[M+H-H2O]+ 271.14466 157.3
[M+HCOO]- 333.14560 183.3
[M+CH3COO]- 347.16125 203.6
[M+Na-2H]- 309.12207 167.3
[M]+ 288.14685 166.4
[M]- 288.14795 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.