CID 48585

Barbituric acid, 5-(2-benzyloxyethyl)-5-ethyl-, sodium salt

Structural Information

Molecular Formula
C15H18N2O4
SMILES
CCC1(C(=O)NC(=O)NC1=O)CCOCC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O4/c1-2-15(12(18)16-14(20)17-13(15)19)8-9-21-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,16,17,18,19,20)
InChIKey
BMAPMADEWLNDRP-UHFFFAOYSA-N
Compound name
5-ethyl-5-(2-phenylmethoxyethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.12665 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13393 166.9
[M+Na]+ 313.11587 173.4
[M-H]- 289.11937 167.7
[M+NH4]+ 308.16047 180.0
[M+K]+ 329.08981 168.7
[M+H-H2O]+ 273.12391 158.8
[M+HCOO]- 335.12485 182.3
[M+CH3COO]- 349.14050 195.5
[M+Na-2H]- 311.10132 169.8
[M]+ 290.12610 164.5
[M]- 290.12720 164.5
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.