CID 2769959

321970-56-3

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₄S

SMILES

C1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C12H14ClNO4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8H2,(H,15,16)

InChIKey

DZFXLKMJEOGJLV-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 12
Patents: 303.0332 Da
Monoisotopic Mass: 1.7
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]+	304.04048	163.3
[M+Na]+	326.02242	174.4
[M+NH4]+	321.06702	169.9
[M+K]+	341.99636	167.8
[M-H]-	302.02592	164.1
[M+Na-2H]-	324.00787	168.2
[M]+	303.03265	165.6
[M]-	303.03375	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe