CID 19253

Barbituric acid, 5,5-diallyl-1-benzyl-3-(2-(diethylamino)ethyl)-, hydrochloride

Structural Information

Molecular Formula
C23H31N3O3
SMILES
CCN(CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)CC=C
InChI
InChI=1S/C23H31N3O3/c1-5-14-23(15-6-2)20(27)25(17-16-24(7-3)8-4)22(29)26(21(23)28)18-19-12-10-9-11-13-19/h5-6,9-13H,1-2,7-8,14-18H2,3-4H3
InChIKey
FDYCKKCAMBCEOG-UHFFFAOYSA-N
Compound name
1-benzyl-3-[2-(diethylamino)ethyl]-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

397.23654 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.24382 196.2
[M+Na]+ 420.22576 201.8
[M-H]- 396.22926 200.4
[M+NH4]+ 415.27036 207.1
[M+K]+ 436.19970 196.8
[M+H-H2O]+ 380.23380 186.5
[M+HCOO]- 442.23474 213.6
[M+CH3COO]- 456.25039 231.4
[M+Na-2H]- 418.21121 194.6
[M]+ 397.23599 198.8
[M]- 397.23709 198.8
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.