CID 16637487

Ethyl 4-ethoxy-3-nitrobenzoate

Structural Information

Molecular Formula

C₁₁H₁₃NO₅

SMILES

CCOC1=C(C=C(C=C1)C(=O)OCC)[N+](=O)[O-]

InChI

InChI=1S/C11H13NO5/c1-3-16-10-6-5-8(11(13)17-4-2)7-9(10)12(14)15/h5-7H,3-4H2,1-2H3

InChIKey

OFGXEABLPOGFPA-UHFFFAOYSA-N

Compound name

ethyl 4-ethoxy-3-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 239.07938 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	240.08666	149.9
[M+Na]+	262.06860	162.1
[M+NH4]+	257.11320	156.5
[M+K]+	278.04254	159.7
[M-H]-	238.07210	151.8
[M+Na-2H]-	260.05405	154.7
[M]+	239.07883	151.9
[M]-	239.07993	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe