CID 48558

5-allyl-5-(1-methylpentyl)barbituric acid

Structural Information

Molecular Formula
C13H20N2O3
SMILES
CCCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
InChI
InChI=1S/C13H20N2O3/c1-4-6-7-9(3)13(8-5-2)10(16)14-12(18)15-11(13)17/h5,9H,2,4,6-8H2,1,3H3,(H2,14,15,16,17,18)
InChIKey
BHMCZLLWTUGWFL-UHFFFAOYSA-N
Compound name
5-hexan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.1474 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.15468 161.5
[M+Na]+ 275.13662 169.9
[M+NH4]+ 270.18122 166.9
[M+K]+ 291.11056 163.6
[M-H]- 251.14012 158.8
[M+Na-2H]- 273.12207 163.1
[M]+ 252.14685 161.5
[M]- 252.14795 161.5
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.