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]+ 307.201616 172.3
[M+Na]+ 329.183558 178.7
[M-H]- 305.187064 170.8
[M+NH4]+ 324.228163 186.3
[M+K]+ 345.157498 173.4
[M+H-H2O]+ 289.191600 165.7
[M+HCOO]- 351.192541 187.3
[M+CH3COO]- 365.208191 205.7
[M+Na-2H]- 327.169006 171.9
[M]+ 306.19379142 172.8
[M]- 306.19488858 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.