CID 2774375

3-nitrophenacylamine hydrochloride

Structural Information

Molecular Formula

C₈H₈N₂O₃

SMILES

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

InChI

InChI=1S/C8H8N2O3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5,9H2

InChIKey

NXCCDPOCDBAGFX-UHFFFAOYSA-N

Compound name

2-amino-1-(3-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 219
Patents: 180.0535 Da
Monoisotopic Mass: 0.5
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]+	181.06078	134.3
[M+Na]+	203.04272	140.9
[M-H]-	179.04622	137.7
[M+NH4]+	198.08732	152.7
[M+K]+	219.01666	135.4
[M+H-H2O]+	163.05076	132.8
[M+HCOO]-	225.05170	160.1
[M+CH3COO]-	239.06735	176.4
[M+Na-2H]-	201.02817	141.2
[M]+	180.05295	131.4
[M]-	180.05405	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe