CID 48583

Barbituric acid, 5-benzyl-5-(3-methyl-2-butenyl)-

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CC(=CCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2)C
InChI
InChI=1S/C16H18N2O3/c1-11(2)8-9-16(10-12-6-4-3-5-7-12)13(19)17-15(21)18-14(16)20/h3-8H,9-10H2,1-2H3,(H2,17,18,19,20,21)
InChIKey
DJIBGLDEWISRAV-UHFFFAOYSA-N
Compound name
5-benzyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.13174 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.139016 167.4
[M+Na]+ 309.120958 173.7
[M-H]- 285.124464 168.2
[M+NH4]+ 304.165563 180.7
[M+K]+ 325.094898 168.1
[M+H-H2O]+ 269.129000 159.7
[M+HCOO]- 331.129941 181.5
[M+CH3COO]- 345.145591 195.8
[M+Na-2H]- 307.106406 168.5
[M]+ 286.13119142 162.6
[M]- 286.13228858 162.6
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.