CID 50438

Piperonylethylbarbituric acid

Structural Information

Molecular Formula
C14H14N2O5
SMILES
CCC1(C(=O)NC(=O)NC1=O)CC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C14H14N2O5/c1-2-14(11(17)15-13(19)16-12(14)18)6-8-3-4-9-10(5-8)21-7-20-9/h3-5H,2,6-7H2,1H3,(H2,15,16,17,18,19)
InChIKey
SLFLGMGVCIIKID-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.09027 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.097546 163.8
[M+Na]+ 313.079488 172.1
[M-H]- 289.082994 167.4
[M+NH4]+ 308.124093 177.2
[M+K]+ 329.053428 169.6
[M+H-H2O]+ 273.087530 156.8
[M+HCOO]- 335.088471 176.9
[M+CH3COO]- 349.104121 194.8
[M+Na-2H]- 311.064936 167.2
[M]+ 290.08972142 162.5
[M]- 290.09081858 162.5
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.