CID 273955

1-phenylmethanesulfonyl-piperidine

Structural Information

Molecular Formula

C₁₂H₁₇NO₂S

SMILES

C1CCN(CC1)S(=O)(=O)CC2=CC=CC=C2

InChI

InChI=1S/C12H17NO2S/c14-16(15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2

InChIKey

TWUWEJUIZCFOJL-UHFFFAOYSA-N

Compound name

1-benzylsulfonylpiperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 19
Patents: 239.098 Da
Monoisotopic Mass: 1.9
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	152.6
[M+Na]+	262.08722	158.2
[M-H]-	238.09072	157.1
[M+NH4]+	257.13182	168.8
[M+K]+	278.06116	154.6
[M+H-H2O]+	222.09526	145.2
[M+HCOO]-	284.09620	166.3
[M+CH3COO]-	298.11185	186.3
[M+Na-2H]-	260.07267	156.4
[M]+	239.09745	150.5
[M]-	239.09855	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe