CID 16226890

1171964-76-3

Structural Information

Molecular Formula

C₁₃H₁₆Cl₂N₂O

SMILES

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

InChI

InChI=1S/C13H16Cl2N2O/c14-9-13(18)17-6-4-16(5-7-17)10-11-2-1-3-12(15)8-11/h1-3,8H,4-7,9-10H2

InChIKey

ZMKLMLZZCDRNGW-UHFFFAOYSA-N

Compound name

2-chloro-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 286.06396 Da
Monoisotopic Mass: 2.3
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]+	287.071236	162.2
[M+Na]+	309.053178	169.0
[M-H]-	285.056684	164.3
[M+NH4]+	304.097783	176.2
[M+K]+	325.027118	163.2
[M+H-H2O]+	269.061220	154.2
[M+HCOO]-	331.062161	169.5
[M+CH3COO]-	345.077811	197.2
[M+Na-2H]-	307.038626	163.9
[M]+	286.06341142	161.5
[M]-	286.06450858	161.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.