CID 3051510

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

Structural Information

Molecular Formula
C13H18N2O5
SMILES
CCC1(C(=O)NC(=O)N(C1=O)CC(=O)OCC)CC=C
InChI
InChI=1S/C13H18N2O5/c1-4-7-13(5-2)10(17)14-12(19)15(11(13)18)8-9(16)20-6-3/h4H,1,5-8H2,2-3H3,(H,14,17,19)
InChIKey
CHVLJLSFYRIWKW-UHFFFAOYSA-N
Compound name
ethyl 2-(5-ethyl-2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.12158 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.128856 160.0
[M+Na]+ 305.110798 167.7
[M-H]- 281.114304 159.3
[M+NH4]+ 300.155403 174.8
[M+K]+ 321.084738 165.1
[M+H-H2O]+ 265.118840 154.0
[M+HCOO]- 327.119781 175.8
[M+CH3COO]- 341.135431 198.3
[M+Na-2H]- 303.096246 160.8
[M]+ 282.12103142 161.3
[M]- 282.12212858 161.3
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.