CID 165726367

1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl 1,4-dioxane-2-carboxylate

Structural Information

Molecular Formula
C13H11NO6
SMILES
C1COC(CO1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C13H11NO6/c15-11-8-3-1-2-4-9(8)12(16)14(11)20-13(17)10-7-18-5-6-19-10/h1-4,10H,5-7H2
InChIKey
VNTIQQAMIHEYLM-UHFFFAOYSA-N
Compound name
(1,3-dioxoisoindol-2-yl) 1,4-dioxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.05862 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.06590 156.0
[M+Na]+ 300.04784 163.3
[M-H]- 276.05134 163.4
[M+NH4]+ 295.09244 170.3
[M+K]+ 316.02178 163.8
[M+H-H2O]+ 260.05588 149.1
[M+HCOO]- 322.05682 173.1
[M+CH3COO]- 336.07247 195.3
[M+Na-2H]- 298.03329 159.7
[M]+ 277.05807 157.4
[M]- 277.05917 157.4
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.