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]+ 397.175796 195.0
[M+Na]+ 419.157738 199.2
[M-H]- 395.161244 198.1
[M+NH4]+ 414.202343 202.8
[M+K]+ 435.131678 193.3
[M+H-H2O]+ 379.165780 183.9
[M+HCOO]- 441.166721 209.3
[M+CH3COO]- 455.182371 214.8
[M+Na-2H]- 417.143186 196.8
[M]+ 396.16797142 193.5
[M]- 396.16906858 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.