CID 16227447

2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(thiophen-2-yl)acetonitrile

Structural Information

Molecular Formula

C₁₂H₁₄ClN₃OS

SMILES

C1CN(CCN1C(C#N)C2=CC=CS2)C(=O)CCl

InChI

InChI=1S/C12H14ClN3OS/c13-8-12(17)16-5-3-15(4-6-16)10(9-14)11-2-1-7-18-11/h1-2,7,10H,3-6,8H2

InChIKey

AKIVUJWQRCKKEV-UHFFFAOYSA-N

Compound name

2-[4-(2-chloroacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.0546 Da
Monoisotopic Mass: 1.4
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]+	284.061876	165.1
[M+Na]+	306.043818	173.7
[M-H]-	282.047324	167.9
[M+NH4]+	301.088423	179.4
[M+K]+	322.017758	168.4
[M+H-H2O]+	266.051860	151.1
[M+HCOO]-	328.052801	170.3
[M+CH3COO]-	342.068451	205.1
[M+Na-2H]-	304.029266	162.5
[M]+	283.05405142	160.0
[M]-	283.05514858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.