CID 78431

4703-22-4

Structural Information

Molecular Formula

C₁₂H₁₇NO₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2

InChI

InChI=1S/C12H17NO2S/c1-11-5-7-12(8-6-11)16(14,15)13-9-3-2-4-10-13/h5-8H,2-4,9-10H2,1H3

InChIKey

IGWGXOHABPCPHZ-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonylpiperidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 136
Patents: 239.098 Da
Monoisotopic Mass: 2.3
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]+	240.10528	152.3
[M+Na]+	262.08722	158.8
[M-H]-	238.09072	157.2
[M+NH4]+	257.13182	168.8
[M+K]+	278.06116	155.2
[M+H-H2O]+	222.09526	145.2
[M+HCOO]-	284.09620	166.0
[M+CH3COO]-	298.11185	187.4
[M+Na-2H]-	260.07267	155.5
[M]+	239.09745	150.6
[M]-	239.09855	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe