CID 3051520

1-pyrimidineacetic acid, hexahydro-5-allyl-5-propyl-2,4,6-trioxo-, ethyl ester, sodium salt

Structural Information

Molecular Formula
C14H20N2O5
SMILES
CCCC1(C(=O)NC(=O)N(C1=O)CC(=O)OCC)CC=C
InChI
InChI=1S/C14H20N2O5/c1-4-7-14(8-5-2)11(18)15-13(20)16(12(14)19)9-10(17)21-6-3/h4H,1,5-9H2,2-3H3,(H,15,18,20)
InChIKey
ZMJXWVUUUADIEZ-UHFFFAOYSA-N
Compound name
ethyl 2-(2,4,6-trioxo-5-prop-2-enyl-5-propyl-1,3-diazinan-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.144476 164.3
[M+Na]+ 319.126418 171.6
[M-H]- 295.129924 163.5
[M+NH4]+ 314.171023 178.6
[M+K]+ 335.100358 168.8
[M+H-H2O]+ 279.134460 158.2
[M+HCOO]- 341.135401 179.8
[M+CH3COO]- 355.151051 201.3
[M+Na-2H]- 317.111866 164.7
[M]+ 296.13665142 166.0
[M]- 296.13774858 166.0
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.