CID 50988934

Benzyl 4-((chlorosulfonyl)methyl)piperidine-1-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₈ClNO₄S

SMILES

C1CN(CCC1CS(=O)(=O)Cl)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C14H18ClNO4S/c15-21(18,19)11-13-6-8-16(9-7-13)14(17)20-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2

InChIKey

JOQRDARBUIIJCV-UHFFFAOYSA-N

Compound name

benzyl 4-(chlorosulfonylmethyl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 331.0645 Da
Monoisotopic Mass: 2.5
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]+	332.071776	171.8
[M+Na]+	354.053718	177.6
[M-H]-	330.057224	176.4
[M+NH4]+	349.098323	185.2
[M+K]+	370.027658	173.3
[M+H-H2O]+	314.061760	164.9
[M+HCOO]-	376.062701	179.9
[M+CH3COO]-	390.078351	200.0
[M+Na-2H]-	352.039166	173.1
[M]+	331.06395142	174.2
[M]-	331.06504858	174.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe