CID 48821

5-benzyl-5-propylbarbituric acid

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3/c1-2-8-14(9-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,19)
InChIKey
TWEDFQSMTLQVQZ-UHFFFAOYSA-N
Compound name
5-benzyl-5-propyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1161 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12338 161.2
[M+Na]+ 283.10532 172.8
[M+NH4]+ 278.14992 168.2
[M+K]+ 299.07926 165.0
[M-H]- 259.10882 161.9
[M+Na-2H]- 281.09077 167.2
[M]+ 260.11555 162.8
[M]- 260.11665 162.8
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.