CID 48439

Barbituric acid, 5,5-diethyl-1-(4-methoxyphenethyl)-

Structural Information

Molecular Formula
C17H22N2O4
SMILES
CCC1(C(=O)NC(=O)N(C1=O)CCC2=CC=C(C=C2)OC)CC
InChI
InChI=1S/C17H22N2O4/c1-4-17(5-2)14(20)18-16(22)19(15(17)21)11-10-12-6-8-13(23-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,18,20,22)
InChIKey
IUWJKEURFLBXIU-UHFFFAOYSA-N
Compound name
5,5-diethyl-1-[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.15796 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.165236 173.7
[M+Na]+ 341.147178 181.6
[M-H]- 317.150684 176.3
[M+NH4]+ 336.191783 187.0
[M+K]+ 357.121118 177.5
[M+H-H2O]+ 301.155220 165.5
[M+HCOO]- 363.156161 189.9
[M+CH3COO]- 377.171811 206.4
[M+Na-2H]- 339.132626 174.8
[M]+ 318.15741142 174.8
[M]- 318.15850858 174.8
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.