CID 26597708

942474-74-0

Structural Information

Molecular Formula

C₁₄H₁₈ClNO₄S

SMILES

CC1=CC(=C(C=C1S(=O)(=O)C)Cl)N2CCC(CC2)C(=O)O

InChI

InChI=1S/C14H18ClNO4S/c1-9-7-12(11(15)8-13(9)21(2,19)20)16-5-3-10(4-6-16)14(17)18/h7-8,10H,3-6H2,1-2H3,(H,17,18)

InChIKey

FRBJGKLPVTXBFB-UHFFFAOYSA-N

Compound name

1-(2-chloro-5-methyl-4-methylsulfonylphenyl)piperidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.0645 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]+	332.071776	169.9
[M+Na]+	354.053718	177.6
[M-H]-	330.057224	174.1
[M+NH4]+	349.098323	183.3
[M+K]+	370.027658	172.6
[M+H-H2O]+	314.061760	164.2
[M+HCOO]-	376.062701	176.3
[M+CH3COO]-	390.078351	202.7
[M+Na-2H]-	352.039166	169.1
[M]+	331.06395142	171.9
[M]-	331.06504858	171.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.