CID 11586389

1432-42-4

Structural Information

Molecular Formula

C₈H₈N₂O₃

SMILES

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

InChI

InChI=1S/C8H8N2O3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,9H2,1H3

InChIKey

VEIXVSPCPGWULB-UHFFFAOYSA-N

Compound name

1-(4-amino-3-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 123
Patents: 180.0535 Da
Monoisotopic Mass: 0.9
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	134.4
[M+Na]+	203.04272	146.5
[M+NH4]+	198.08732	141.9
[M+K]+	219.01666	144.5
[M-H]-	179.04622	137.5
[M+Na-2H]-	201.02817	140.0
[M]+	180.05295	136.7
[M]-	180.05405	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe