CID 2487658

1-[4-chloro-3-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula

C₁₃H₁₃ClF₃NO₄S

SMILES

C1CN(CCC1C(=O)O)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F

InChI

InChI=1S/C13H13ClF3NO4S/c14-11-2-1-9(7-10(11)13(15,16)17)23(21,22)18-5-3-8(4-6-18)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)

InChIKey

LUVBPRSIHUQMSZ-UHFFFAOYSA-N

Compound name

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.0206 Da
Monoisotopic Mass: 2.6
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]+	372.027876	172.7
[M+Na]+	394.009818	180.4
[M-H]-	370.013324	172.8
[M+NH4]+	389.054423	184.1
[M+K]+	409.983758	174.8
[M+H-H2O]+	354.017860	164.4
[M+HCOO]-	416.018801	174.9
[M+CH3COO]-	430.034451	206.3
[M+Na-2H]-	391.995266	172.7
[M]+	371.02005142	170.1
[M]-	371.02114858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.