CID 13520416

3-benzylpiperazin-2-one hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₄N₂O

SMILES

C1CNC(=O)C(N1)CC2=CC=CC=C2

InChI

InChI=1S/C11H14N2O/c14-11-10(12-6-7-13-11)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)

InChIKey

XEJMAPBQIWVIRL-UHFFFAOYSA-N

Compound name

3-benzylpiperazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 190.11061 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]+	191.117886	143.4
[M+Na]+	213.099828	148.6
[M-H]-	189.103334	143.7
[M+NH4]+	208.144433	158.3
[M+K]+	229.073768	143.8
[M+H-H2O]+	173.107870	135.3
[M+HCOO]-	235.108811	159.2
[M+CH3COO]-	249.124461	176.6
[M+Na-2H]-	211.085276	148.4
[M]+	190.11006142	135.5
[M]-	190.11115858	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe