CID 41866

Barbituric acid, 5-phenyl-5-propyl-

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h3-7H,2,8H2,1H3,(H2,14,15,16,17,18)
InChIKey
PZJHUAYFFQDUHV-UHFFFAOYSA-N
Compound name
5-phenyl-5-propyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 155.6
[M+Na]+ 269.08967 163.2
[M-H]- 245.09317 156.9
[M+NH4]+ 264.13427 170.7
[M+K]+ 285.06361 158.3
[M+H-H2O]+ 229.09771 148.1
[M+HCOO]- 291.09865 171.5
[M+CH3COO]- 305.11430 187.3
[M+Na-2H]- 267.07512 159.4
[M]+ 246.09990 151.1
[M]- 246.10100 151.1
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.