CID 3051518

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

Structural Information

Molecular Formula
C12H16N2O5
SMILES
CCOC(=O)CN1C(=O)C(C(=O)NC1=O)(C)CC=C
InChI
InChI=1S/C12H16N2O5/c1-4-6-12(3)9(16)13-11(18)14(10(12)17)7-8(15)19-5-2/h4H,1,5-7H2,2-3H3,(H,13,16,18)
InChIKey
MFPMUZNIXVQCJX-UHFFFAOYSA-N
Compound name
ethyl 2-(5-methyl-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

268.10593 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.113206 155.6
[M+Na]+ 291.095148 163.8
[M-H]- 267.098654 155.1
[M+NH4]+ 286.139753 171.0
[M+K]+ 307.069088 161.3
[M+H-H2O]+ 251.103190 149.8
[M+HCOO]- 313.104131 171.7
[M+CH3COO]- 327.119781 195.3
[M+Na-2H]- 289.080596 156.9
[M]+ 268.10538142 156.6
[M]- 268.10647858 156.6
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.