CID 48582

Barbituric acid, 5-benzyl-5-isopropenyl-

Structural Information

Molecular Formula
C14H14N2O3
SMILES
CC(=C)C1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H14N2O3/c1-9(2)14(8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h3-7H,1,8H2,2H3,(H2,15,16,17,18,19)
InChIKey
BYRVWKNKWRRGJY-UHFFFAOYSA-N
Compound name
5-benzyl-5-prop-1-en-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10043 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.107706 158.4
[M+Na]+ 281.089648 165.6
[M-H]- 257.093154 159.6
[M+NH4]+ 276.134253 172.8
[M+K]+ 297.063588 160.4
[M+H-H2O]+ 241.097690 151.0
[M+HCOO]- 303.098631 173.2
[M+CH3COO]- 317.114281 190.4
[M+Na-2H]- 279.075096 160.6
[M]+ 258.09988142 153.0
[M]- 258.10097858 153.0
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.