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
3
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]+ 281.113206 163.2
[M+Na]+ 303.095148 168.0
[M-H]- 279.098654 167.7
[M+NH4]+ 298.139753 178.4
[M+K]+ 319.069088 163.6
[M+H-H2O]+ 263.103190 160.2
[M+HCOO]- 325.104131 189.0
[M+CH3COO]- 339.119781 197.0
[M+Na-2H]- 301.080596 168.0
[M]+ 280.10538142 166.0
[M]- 280.10647858 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.