CID 289366

Diethyl 2-(4-nitrophenoxy)malonate

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 164.3
[M+Na]+ 320.07406 169.0
[M-H]- 296.07756 167.6
[M+NH4]+ 315.11866 178.2
[M+K]+ 336.04800 165.5
[M+H-H2O]+ 280.08210 161.7
[M+HCOO]- 342.08304 187.1
[M+CH3COO]- 356.09869 195.1
[M+Na-2H]- 318.05951 167.6
[M]+ 297.08429 168.3
[M]- 297.08539 168.3
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