CID 408542

5425-81-0

Structural Information

Molecular Formula

C₈H₈N₂O₃

SMILES

C1=CC(=CC=C1C(=O)CN)[N+](=O)[O-]

InChI

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

InChIKey

QGMHMZOHCYYHBA-UHFFFAOYSA-N

Compound name

2-amino-1-(4-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 180.0535 Da
Monoisotopic Mass: 0.6
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	134.5
[M+Na]+	203.04272	146.3
[M+NH4]+	198.08732	142.0
[M+K]+	219.01666	144.0
[M-H]-	179.04622	137.5
[M+Na-2H]-	201.02817	140.4
[M]+	180.05295	136.6
[M]-	180.05405	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe