CID 3019992

Schembl7351790

Structural Information

Molecular Formula

C₁₃H₁₈N₂O

SMILES

CCC(=O)C1=CC(=CC=C1)N2CCNCC2

InChI

InChI=1S/C13H18N2O/c1-2-13(16)11-4-3-5-12(10-11)15-8-6-14-7-9-15/h3-5,10,14H,2,6-9H2,1H3

InChIKey

CKQKEQOULAMQQR-UHFFFAOYSA-N

Compound name

1-(3-piperazin-1-ylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 218.1419 Da
Monoisotopic Mass: 1.5
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]+	219.149176	151.8
[M+Na]+	241.131118	156.2
[M-H]-	217.134624	153.2
[M+NH4]+	236.175723	166.2
[M+K]+	257.105058	152.3
[M+H-H2O]+	201.139160	143.1
[M+HCOO]-	263.140101	167.4
[M+CH3COO]-	277.155751	186.0
[M+Na-2H]-	239.116566	155.0
[M]+	218.14135142	145.8
[M]-	218.14244858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe