CID 16226891

1052544-19-0

Structural Information

Molecular Formula

C₁₁H₁₄BrClN₂OS

SMILES

C1CN(CCN1CC2=CC=C(S2)Br)C(=O)CCl

InChI

InChI=1S/C11H14BrClN2OS/c12-10-2-1-9(17-10)8-14-3-5-15(6-4-14)11(16)7-13/h1-2H,3-8H2

InChIKey

DBZUEOKXKKAWBY-UHFFFAOYSA-N

Compound name

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 335.96988 Da
Monoisotopic Mass: 2.4
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]+	336.977156	159.3
[M+Na]+	358.959098	171.1
[M-H]-	334.962604	166.1
[M+NH4]+	354.003703	177.9
[M+K]+	374.933038	158.1
[M+H-H2O]+	318.967140	159.4
[M+HCOO]-	380.968081	167.1
[M+CH3COO]-	394.983731	199.6
[M+Na-2H]-	356.944546	159.7
[M]+	335.96933142	178.8
[M]-	335.97042858	178.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.