CID 2826598

Ethyl 4-acetamido-3-nitrobenzoate

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₅

SMILES

CCOC(=O)C1=CC(=C(C=C1)NC(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C11H12N2O5/c1-3-18-11(15)8-4-5-9(12-7(2)14)10(6-8)13(16)17/h4-6H,3H2,1-2H3,(H,12,14)

InChIKey

AQEATNDLNBFMRO-UHFFFAOYSA-N

Compound name

ethyl 4-acetamido-3-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 12
Patents: 252.07462 Da
Monoisotopic Mass: 1.4
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]+	253.08190	152.9
[M+Na]+	275.06384	163.4
[M+NH4]+	270.10844	158.5
[M+K]+	291.03778	162.2
[M-H]-	251.06734	154.4
[M+Na-2H]-	273.04929	156.8
[M]+	252.07407	154.3
[M]-	252.07517	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe