CID 41866

5-phenyl-5-propylbarbituric acid

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]+ 247.107726 155.6
[M+Na]+ 269.089668 163.2
[M-H]- 245.093174 156.9
[M+NH4]+ 264.134273 170.7
[M+K]+ 285.063608 158.3
[M+H-H2O]+ 229.097710 148.1
[M+HCOO]- 291.098651 171.5
[M+CH3COO]- 305.114301 187.3
[M+Na-2H]- 267.075116 159.4
[M]+ 246.09990142 151.1
[M]- 246.10099858 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.