CID 31206

3-nitroacetanilide

Structural Information

Molecular Formula

C₈H₈N₂O₃

SMILES

CC(=O)NC1=CC(=CC=C1)[N+](=O)[O-]

InChI

InChI=1S/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11)

InChIKey

KFTYNYHJHKCRKU-UHFFFAOYSA-N

Compound name

N-(3-nitrophenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 248
Patents: 180.0535 Da
Monoisotopic Mass: 1.5
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]+	181.060776	134.0
[M+Na]+	203.042718	140.7
[M-H]-	179.046224	138.0
[M+NH4]+	198.087323	152.8
[M+K]+	219.016658	135.6
[M+H-H2O]+	163.050760	132.6
[M+HCOO]-	225.051701	160.5
[M+CH3COO]-	239.067351	176.5
[M+Na-2H]-	201.028166	142.0
[M]+	180.05295142	132.0
[M]-	180.05404858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe