CID 43346341

4-benzylpiperidine-1-sulfonyl chloride

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₂S

SMILES

C1CN(CCC1CC2=CC=CC=C2)S(=O)(=O)Cl

InChI

InChI=1S/C12H16ClNO2S/c13-17(15,16)14-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2

InChIKey

YOHFTRYFZKQYGQ-UHFFFAOYSA-N

Compound name

4-benzylpiperidine-1-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 273.05902 Da
Monoisotopic Mass: 3.0
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]+	274.066296	158.2
[M+Na]+	296.048238	165.3
[M-H]-	272.051744	163.1
[M+NH4]+	291.092843	174.3
[M+K]+	312.022178	160.2
[M+H-H2O]+	256.056280	151.7
[M+HCOO]-	318.057221	167.3
[M+CH3COO]-	332.072871	191.2
[M+Na-2H]-	294.033686	161.0
[M]+	273.05847142	158.4
[M]-	273.05956858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe