CID 1537095

76087-89-3

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O

SMILES

C1CN(CCN1CC2=CC=CC=C2)C(=O)CCl

InChI

InChI=1S/C13H17ClN2O/c14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12/h1-5H,6-11H2

InChIKey

LIOGCDLRYPBMGH-UHFFFAOYSA-N

Compound name

1-(4-benzylpiperazin-1-yl)-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 48
Patents: 252.10294 Da
Monoisotopic Mass: 1.7
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]+	253.11022	157.2
[M+Na]+	275.09216	162.8
[M-H]-	251.09566	159.7
[M+NH4]+	270.13676	171.9
[M+K]+	291.06610	158.1
[M+H-H2O]+	235.10020	148.5
[M+HCOO]-	297.10114	169.6
[M+CH3COO]-	311.11679	191.6
[M+Na-2H]-	273.07761	160.4
[M]+	252.10239	155.0
[M]-	252.10349	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe