CID 117892

46948-72-5

Structural Information

Molecular Formula

C₁₃H₁₉NO₄S

SMILES

CN(CCCCCC(=O)O)S(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H19NO4S/c1-14(11-7-3-6-10-13(15)16)19(17,18)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,15,16)

InChIKey

ASJPRZHJNRBKTI-UHFFFAOYSA-N

Compound name

6-[benzenesulfonyl(methyl)amino]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 13
Patents: 285.1035 Da
Monoisotopic Mass: 1.6
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]+	286.110776	164.4
[M+Na]+	308.092718	169.3
[M-H]-	284.096224	167.4
[M+NH4]+	303.137323	179.8
[M+K]+	324.066658	167.0
[M+H-H2O]+	268.100760	157.4
[M+HCOO]-	330.101701	181.1
[M+CH3COO]-	344.117351	199.7
[M+Na-2H]-	306.078166	166.5
[M]+	285.10295142	168.9
[M]-	285.10404858	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe