CID 48592

Barbituric acid, 5,5-bis(3-phenoxypropyl)-, sodium salt

Structural Information

Molecular Formula
C22H24N2O5
SMILES
C1=CC=C(C=C1)OCCCC2(C(=O)NC(=O)NC2=O)CCCOC3=CC=CC=C3
InChI
InChI=1S/C22H24N2O5/c25-19-22(20(26)24-21(27)23-19,13-7-15-28-17-9-3-1-4-10-17)14-8-16-29-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H2,23,24,25,26,27)
InChIKey
CBIGEBKGFBRSDK-UHFFFAOYSA-N
Compound name
5,5-bis(3-phenoxypropyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.16852 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17580 195.0
[M+Na]+ 419.15774 199.2
[M-H]- 395.16124 198.1
[M+NH4]+ 414.20234 202.8
[M+K]+ 435.13168 193.3
[M+H-H2O]+ 379.16578 183.9
[M+HCOO]- 441.16672 209.3
[M+CH3COO]- 455.18237 214.8
[M+Na-2H]- 417.14319 196.8
[M]+ 396.16797 193.5
[M]- 396.16907 193.5
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.