CID 2057275

300383-07-7

Structural Information

Molecular Formula

C₁₃H₁₇NO₄S

SMILES

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCCCC2

InChI

InChI=1S/C13H17NO4S/c1-10-5-6-11(13(15)16)9-12(10)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)

InChIKey

CYDFTQZJAGEURD-UHFFFAOYSA-N

Compound name

4-methyl-3-piperidin-1-ylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 3
Patents: 283.08783 Da
Monoisotopic Mass: 1.8
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]+	284.09511	161.8
[M+Na]+	306.07705	171.9
[M+NH4]+	301.12165	168.0
[M+K]+	322.05099	166.0
[M-H]-	282.08055	162.6
[M+Na-2H]-	304.06250	166.4
[M]+	283.08728	163.6
[M]-	283.08838	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe