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]+ 377.13432 180.3
[M+Na]+ 399.11626 187.7
[M-H]- 375.11976 184.4
[M+NH4]+ 394.16086 191.5
[M+K]+ 415.09020 186.4
[M+H-H2O]+ 359.12430 172.1
[M+HCOO]- 421.12524 196.7
[M+CH3COO]- 435.14089 217.5
[M+Na-2H]- 397.10171 180.2
[M]+ 376.12649 185.3
[M]- 376.12759 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.