CID 3149818

512776-10-2

Structural Information

Molecular Formula

C₁₂H₁₇ClN₂

SMILES

CC(C1=CC=C(C=C1)Cl)N2CCNCC2

InChI

InChI=1S/C12H17ClN2/c1-10(15-8-6-14-7-9-15)11-2-4-12(13)5-3-11/h2-5,10,14H,6-9H2,1H3

InChIKey

TXDDMVIATVZSAM-UHFFFAOYSA-N

Compound name

1-[1-(4-chlorophenyl)ethyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 224.10803 Da
Monoisotopic Mass: 2.1
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]+	225.11531	150.8
[M+Na]+	247.09725	156.1
[M-H]-	223.10075	152.1
[M+NH4]+	242.14185	166.0
[M+K]+	263.07119	150.8
[M+H-H2O]+	207.10529	142.8
[M+HCOO]-	269.10623	161.7
[M+CH3COO]-	283.12188	160.8
[M+Na-2H]-	245.08270	154.1
[M]+	224.10748	145.7
[M]-	224.10858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe