CID 3017278

6-((phenylsulphonyl)amino)hexanoic acid

Structural Information

Molecular Formula

C₁₂H₁₇NO₄S

SMILES

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

InChI

InChI=1S/C12H17NO4S/c14-12(15)9-5-2-6-10-13-18(16,17)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2,(H,14,15)

InChIKey

KKKPOIVLPJUNEA-UHFFFAOYSA-N

Compound name

6-(benzenesulfonamido)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 64
Patents: 271.08783 Da
Monoisotopic Mass: 1.5
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]+	272.095106	160.0
[M+Na]+	294.077048	165.2
[M-H]-	270.080554	161.6
[M+NH4]+	289.121653	175.3
[M+K]+	310.050988	161.6
[M+H-H2O]+	254.085090	153.3
[M+HCOO]-	316.086031	176.5
[M+CH3COO]-	330.101681	193.4
[M+Na-2H]-	292.062496	163.3
[M]+	271.08728142	162.8
[M]-	271.08837858	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe