CID 1924456

Diethyl [(1,3-dihydro-1,3-dioxo-2h-isoindol-2-yl)methyl]phosphonate

Structural Information

Molecular Formula
C13H16NO5P
SMILES
CCOP(=O)(CN1C(=O)C2=CC=CC=C2C1=O)OCC
InChI
InChI=1S/C13H16NO5P/c1-3-18-20(17,19-4-2)9-14-12(15)10-7-5-6-8-11(10)13(14)16/h5-8H,3-4,9H2,1-2H3
InChIKey
IUZMHUAHKBHJFY-UHFFFAOYSA-N
Compound name
2-(diethoxyphosphorylmethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

297.0766 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08388 164.9
[M+Na]+ 320.06582 173.3
[M-H]- 296.06932 167.1
[M+NH4]+ 315.11042 182.4
[M+K]+ 336.03976 171.7
[M+H-H2O]+ 280.07386 156.4
[M+HCOO]- 342.07480 190.9
[M+CH3COO]- 356.09045 202.4
[M+Na-2H]- 318.05127 166.5
[M]+ 297.07605 171.7
[M]- 297.07715 171.7
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

patents stripe