CID 54220219

Methyl 2-ethyl-5-nitrobenzoate

Structural Information

Molecular Formula

C₁₀H₁₁NO₄

SMILES

CCC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C10H11NO4/c1-3-7-4-5-8(11(13)14)6-9(7)10(12)15-2/h4-6H,3H2,1-2H3

InChIKey

QCBAWUWFMSIGNL-UHFFFAOYSA-N

Compound name

methyl 2-ethyl-5-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 209.0688 Da
Monoisotopic Mass: 2.4
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]+	210.07608	142.5
[M+Na]+	232.05802	155.4
[M+NH4]+	227.10262	149.8
[M+K]+	248.03196	152.7
[M-H]-	208.06152	144.9
[M+Na-2H]-	230.04347	148.0
[M]+	209.06825	144.8
[M]-	209.06935	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe