CID 2873918

502653-18-1

Structural Information

Molecular Formula

C₁₂H₁₆N₂O

SMILES

C1CN(CCN1)C(=O)CC2=CC=CC=C2

InChI

InChI=1S/C12H16N2O/c15-12(14-8-6-13-7-9-14)10-11-4-2-1-3-5-11/h1-5,13H,6-10H2

InChIKey

ZIZWHGCVLFSQBP-UHFFFAOYSA-N

Compound name

2-phenyl-1-piperazin-1-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 170
Patents: 204.12627 Da
Monoisotopic Mass: 0.7
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]+	205.133546	147.6
[M+Na]+	227.115488	151.5
[M-H]-	203.118994	148.8
[M+NH4]+	222.160093	162.3
[M+K]+	243.089428	147.9
[M+H-H2O]+	187.123530	138.8
[M+HCOO]-	249.124471	163.5
[M+CH3COO]-	263.140121	181.2
[M+Na-2H]-	225.100936	152.0
[M]+	204.12572142	140.7
[M]-	204.12681858	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe