CID 289366

Diethyl(4-nitrophenoxy)propanedioate

Structural Information

Molecular Formula
C13H15NO7
SMILES
CCOC(=O)C(C(=O)OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H15NO7/c1-3-19-12(15)11(13(16)20-4-2)21-10-7-5-9(6-8-10)14(17)18/h5-8,11H,3-4H2,1-2H3
InChIKey
MTUAFHSWSUJZOZ-UHFFFAOYSA-N
Compound name
diethyl 2-(4-nitrophenoxy)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

297.08484 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09212 162.6
[M+Na]+ 320.07406 172.3
[M+NH4]+ 315.11866 167.1
[M+K]+ 336.04800 172.0
[M-H]- 296.07756 162.6
[M+Na-2H]- 318.05951 165.4
[M]+ 297.08429 163.4
[M]- 297.08539 163.4
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

patents stripe