CID 698002

440353-70-8

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S

SMILES

C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C#N

InChI

InChI=1S/C12H14N2O2S/c13-10-11-6-2-3-7-12(11)17(15,16)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2

InChIKey

JLIANLCKGMVFKF-UHFFFAOYSA-N

Compound name

2-piperidin-1-ylsulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 250.0776 Da
Monoisotopic Mass: 1.6
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]+	251.084876	161.4
[M+Na]+	273.066818	170.2
[M-H]-	249.070324	165.6
[M+NH4]+	268.111423	175.7
[M+K]+	289.040758	165.5
[M+H-H2O]+	233.074860	147.7
[M+HCOO]-	295.075801	172.0
[M+CH3COO]-	309.091451	200.1
[M+Na-2H]-	271.052266	163.9
[M]+	250.07705142	154.6
[M]-	250.07814858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe