CID 16772242

1-(3-methanesulfonylbenzoyl)piperazine hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃S

SMILES

CS(=O)(=O)C1=CC=CC(=C1)C(=O)N2CCNCC2

InChI

InChI=1S/C12H16N2O3S/c1-18(16,17)11-4-2-3-10(9-11)12(15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3

InChIKey

GWEJONLWODDJEY-UHFFFAOYSA-N

Compound name

(3-methylsulfonylphenyl)-piperazin-1-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.08817 Da
Monoisotopic Mass: 0.0
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]+	269.095446	159.4
[M+Na]+	291.077388	165.3
[M-H]-	267.080894	161.5
[M+NH4]+	286.121993	172.4
[M+K]+	307.051328	161.1
[M+H-H2O]+	251.085430	151.9
[M+HCOO]-	313.086371	169.6
[M+CH3COO]-	327.102021	189.2
[M+Na-2H]-	289.062836	161.4
[M]+	268.08762142	156.3
[M]-	268.08871858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe