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 172.3
[M+Na]+ 329.18356 178.7
[M-H]- 305.18706 170.8
[M+NH4]+ 324.22816 186.3
[M+K]+ 345.15750 173.4
[M+H-H2O]+ 289.19160 165.7
[M+HCOO]- 351.19254 187.3
[M+CH3COO]- 365.20819 205.7
[M+Na-2H]- 327.16901 171.9
[M]+ 306.19379 172.8
[M]- 306.19489 172.8
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.