CID 16075355

1-(3-diethoxyphosphoryl-4,5-dihydroisoxazol-5-yl)-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H18N3O6P
SMILES
CCOP(=O)(C1=NOC(C1)N2C=C(C(=O)NC2=O)C)OCC
InChI
InChI=1S/C12H18N3O6P/c1-4-19-22(18,20-5-2)9-6-10(21-14-9)15-7-8(3)11(16)13-12(15)17/h7,10H,4-6H2,1-3H3,(H,13,16,17)
InChIKey
HCSPAKMDLZPKTA-UHFFFAOYSA-N
Compound name
1-(3-diethoxyphosphoryl-4,5-dihydro-1,2-oxazol-5-yl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.09332 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10060 172.1
[M+Na]+ 354.08254 180.8
[M-H]- 330.08604 173.9
[M+NH4]+ 349.12714 182.2
[M+K]+ 370.05648 179.9
[M+H-H2O]+ 314.09058 161.5
[M+HCOO]- 376.09152 194.9
[M+CH3COO]- 390.10717 204.8
[M+Na-2H]- 352.06799 172.6
[M]+ 331.09277 178.1
[M]- 331.09387 178.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.