CID 112681

Propanoic acid, 3-ethoxy-3-[(4-nitrophenyl)imino]-, ethyl ester

Structural Information

Molecular Formula
C13H16N2O5
SMILES
CCOC(=NC1=CC=C(C=C1)[N+](=O)[O-])CC(=O)OCC
InChI
InChI=1S/C13H16N2O5/c1-3-19-12(9-13(16)20-4-2)14-10-5-7-11(8-6-10)15(17)18/h5-8H,3-4,9H2,1-2H3
InChIKey
ZJGJNPAVJZSQLA-UHFFFAOYSA-N
Compound name
ethyl 3-ethoxy-3-(4-nitrophenyl)iminopropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

280.10593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11321 163.2
[M+Na]+ 303.09515 168.0
[M-H]- 279.09865 167.7
[M+NH4]+ 298.13975 178.4
[M+K]+ 319.06909 163.6
[M+H-H2O]+ 263.10319 160.2
[M+HCOO]- 325.10413 189.0
[M+CH3COO]- 339.11978 197.0
[M+Na-2H]- 301.08060 168.0
[M]+ 280.10538 166.0
[M]- 280.10648 166.0
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.