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]+ 291.09755 163.8
[M+Na]+ 313.07949 172.1
[M-H]- 289.08299 167.4
[M+NH4]+ 308.12409 177.2
[M+K]+ 329.05343 169.6
[M+H-H2O]+ 273.08753 156.8
[M+HCOO]- 335.08847 176.9
[M+CH3COO]- 349.10412 194.8
[M+Na-2H]- 311.06494 167.2
[M]+ 290.08972 162.5
[M]- 290.09082 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.