CID 48423

5,5-diallyl-1-heptylbarbituric acid

Structural Information

Molecular Formula
C17H26N2O3
SMILES
CCCCCCCN1C(=O)C(C(=O)NC1=O)(CC=C)CC=C
InChI
InChI=1S/C17H26N2O3/c1-4-7-8-9-10-13-19-15(21)17(11-5-2,12-6-3)14(20)18-16(19)22/h5-6H,2-4,7-13H2,1H3,(H,18,20,22)
InChIKey
WOEQIPNOTVJVHA-UHFFFAOYSA-N
Compound name
1-heptyl-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

0
Patents

306.19434 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.20162 177.2
[M+Na]+ 329.18356 186.1
[M+NH4]+ 324.22816 182.1
[M+K]+ 345.15750 177.8
[M-H]- 305.18706 174.8
[M+Na-2H]- 327.16901 178.4
[M]+ 306.19379 177.4
[M]- 306.19489 177.4
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.