CID 28108

1,3-diallyl-5-ethyl-5-phenylbarbituric acid

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CC=C)CC=C)C2=CC=CC=C2
InChI
InChI=1S/C18H20N2O3/c1-4-12-19-15(21)18(6-3,14-10-8-7-9-11-14)16(22)20(13-5-2)17(19)23/h4-5,7-11H,1-2,6,12-13H2,3H3
InChIKey
YFLJPNVUFFTRPL-UHFFFAOYSA-N
Compound name
5-ethyl-5-phenyl-1,3-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1474 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 171.1
[M+Na]+ 335.13662 179.8
[M-H]- 311.14012 175.0
[M+NH4]+ 330.18122 185.4
[M+K]+ 351.11056 174.4
[M+H-H2O]+ 295.14466 162.8
[M+HCOO]- 357.14560 188.8
[M+CH3COO]- 371.16125 208.1
[M+Na-2H]- 333.12207 172.2
[M]+ 312.14685 171.5
[M]- 312.14795 171.5
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.