CID 7131790

1049766-99-5

Structural Information

Molecular Formula

C₁₁H₁₅ClN₂OS

SMILES

C1CN(CCN1CC2=CC=CS2)C(=O)CCl

InChI

InChI=1S/C11H15ClN2OS/c12-8-11(15)14-5-3-13(4-6-14)9-10-2-1-7-16-10/h1-2,7H,3-6,8-9H2

InChIKey

CNYRPLHEARDSQA-UHFFFAOYSA-N

Compound name

2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 258.05936 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]+	259.06664	157.2
[M+Na]+	281.04858	164.1
[M-H]-	257.05208	160.7
[M+NH4]+	276.09318	174.4
[M+K]+	297.02252	159.8
[M+H-H2O]+	241.05662	150.0
[M+HCOO]-	303.05756	166.2
[M+CH3COO]-	317.07321	189.3
[M+Na-2H]-	279.03403	155.6
[M]+	258.05881	157.4
[M]-	258.05991	157.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.