CID 11117539

206879-65-4

Structural Information

Molecular Formula

C₁₂H₁₇N₃O

SMILES

CC(=O)N1CCN(CC1)C2=CC=CC(=C2)N

InChI

InChI=1S/C12H17N3O/c1-10(16)14-5-7-15(8-6-14)12-4-2-3-11(13)9-12/h2-4,9H,5-8,13H2,1H3

InChIKey

ZDNZOUXIQFHVEP-UHFFFAOYSA-N

Compound name

1-[4-(3-aminophenyl)piperazin-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 219.13716 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]+	220.14444	151.6
[M+Na]+	242.12638	157.1
[M-H]-	218.12988	154.5
[M+NH4]+	237.17098	166.5
[M+K]+	258.10032	153.9
[M+H-H2O]+	202.13442	142.8
[M+HCOO]-	264.13536	169.5
[M+CH3COO]-	278.15101	190.3
[M+Na-2H]-	240.11183	154.5
[M]+	219.13661	145.8
[M]-	219.13771	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe