CID 33920

Barbituric acid, 1,3-bis(acetoxymethyl)-5-ethyl-5-phenyl-

Structural Information

Molecular Formula
C18H20N2O7
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)COC(=O)C)COC(=O)C)C2=CC=CC=C2
InChI
InChI=1S/C18H20N2O7/c1-4-18(14-8-6-5-7-9-14)15(23)19(10-26-12(2)21)17(25)20(16(18)24)11-27-13(3)22/h5-9H,4,10-11H2,1-3H3
InChIKey
GUWJJPGXGXERJJ-UHFFFAOYSA-N
Compound name
[3-(acetyloxymethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.12704 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.134316 180.3
[M+Na]+ 399.116258 187.7
[M-H]- 375.119764 184.4
[M+NH4]+ 394.160863 191.5
[M+K]+ 415.090198 186.4
[M+H-H2O]+ 359.124300 172.1
[M+HCOO]- 421.125241 196.7
[M+CH3COO]- 435.140891 217.5
[M+Na-2H]- 397.101706 180.2
[M]+ 376.12649142 185.3
[M]- 376.12758858 185.3
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.