CID 95822

78521-39-8

Structural Information

Molecular Formula

C₁₃H₁₉NO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(=O)O

InChI

InChI=1S/C13H19NO4S/c1-11-6-8-12(9-7-11)19(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)

InChIKey

GLKZGJGPYOFPKV-UHFFFAOYSA-N

Compound name

6-[(4-methylphenyl)sulfonylamino]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 33
Patents: 285.1035 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]+	286.110776	164.0
[M+Na]+	308.092718	169.6
[M-H]-	284.096224	165.7
[M+NH4]+	303.137323	178.9
[M+K]+	324.066658	165.8
[M+H-H2O]+	268.100760	157.3
[M+HCOO]-	330.101701	180.1
[M+CH3COO]-	344.117351	197.6
[M+Na-2H]-	306.078166	166.1
[M]+	285.10295142	167.5
[M]-	285.10404858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe