CID 2865149

16264-08-7

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₃

SMILES

CC(=O)N1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H15N3O3/c1-10(16)13-6-8-14(9-7-13)11-2-4-12(5-3-11)15(17)18/h2-5H,6-9H2,1H3

InChIKey

QUZMCJMGHMRZHA-UHFFFAOYSA-N

Compound name

1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 187
Patents: 249.11134 Da
Monoisotopic Mass: 1.1
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]+	250.11862	155.0
[M+Na]+	272.10056	159.7
[M-H]-	248.10406	158.5
[M+NH4]+	267.14516	168.1
[M+K]+	288.07450	153.3
[M+H-H2O]+	232.10860	150.7
[M+HCOO]-	294.10954	173.6
[M+CH3COO]-	308.12519	187.3
[M+Na-2H]-	270.08601	160.1
[M]+	249.11079	149.5
[M]-	249.11189	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe