CID 3057422

Diethyl(3,6-endoxohexahydrophthalimidyl)methyl-phosphonate

Structural Information

Molecular Formula
C13H20NO6P
SMILES
CCOP(=O)(CN1C(=O)C2C3CCC(C2C1=O)O3)OCC
InChI
InChI=1S/C13H20NO6P/c1-3-18-21(17,19-4-2)7-14-12(15)10-8-5-6-9(20-8)11(10)13(14)16/h8-11H,3-7H2,1-2H3
InChIKey
HJCOGWUATAOQDV-UHFFFAOYSA-N
Compound name
2-(diethoxyphosphorylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1028 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11008 171.3
[M+Na]+ 340.09202 178.0
[M-H]- 316.09552 173.2
[M+NH4]+ 335.13662 191.4
[M+K]+ 356.06596 178.4
[M+H-H2O]+ 300.10006 166.4
[M+HCOO]- 362.10100 192.7
[M+CH3COO]- 376.11665 206.7
[M+Na-2H]- 338.07747 170.1
[M]+ 317.10225 178.0
[M]- 317.10335 178.0
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.