CID 54406424

1-(2-methylbenzenesulfonyl)piperazine hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂S

SMILES

CC1=CC=CC=C1S(=O)(=O)N2CCNCC2

InChI

InChI=1S/C11H16N2O2S/c1-10-4-2-3-5-11(10)16(14,15)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3

InChIKey

VRABMGCQXDXPFM-UHFFFAOYSA-N

Compound name

1-(2-methylphenyl)sulfonylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 240.09325 Da
Monoisotopic Mass: 0.8
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]+	241.100526	153.0
[M+Na]+	263.082468	159.4
[M-H]-	239.085974	155.1
[M+NH4]+	258.127073	167.4
[M+K]+	279.056408	155.0
[M+H-H2O]+	223.090510	145.5
[M+HCOO]-	285.091451	164.1
[M+CH3COO]-	299.107101	184.7
[M+Na-2H]-	261.067916	156.2
[M]+	240.09270142	149.5
[M]-	240.09379858	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe