CID 2054534

1-benzyl-5,5-diethylbarbituric acid

Structural Information

Molecular Formula
C15H18N2O3
SMILES
CCC1(C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)CC
InChI
InChI=1S/C15H18N2O3/c1-3-15(4-2)12(18)16-14(20)17(13(15)19)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,16,18,20)
InChIKey
YSCCFYUEQXOKHY-UHFFFAOYSA-N
Compound name
1-benzyl-5,5-diethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

274.13174 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.139016 162.8
[M+Na]+ 297.120958 170.8
[M-H]- 273.124464 165.4
[M+NH4]+ 292.165563 177.7
[M+K]+ 313.094898 166.4
[M+H-H2O]+ 257.129000 154.9
[M+HCOO]- 319.129941 179.5
[M+CH3COO]- 333.145591 196.9
[M+Na-2H]- 295.106406 165.4
[M]+ 274.13119142 161.3
[M]- 274.13228858 161.3
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

patents stripe