CID 421

Dihydrolipoic acid

Structural Information

Molecular Formula

C₈H₁₆O₂S₂

SMILES

C(CCC(=O)O)CC(CCS)S

InChI

InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)

InChIKey

IZFHEQBZOYJLPK-UHFFFAOYSA-N

Compound name

6,8-bis(sulfanyl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 427
References: 15663
Patents: 208.05917 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]+	209.06645	144.7
[M+Na]+	231.04839	149.8
[M-H]-	207.05189	142.9
[M+NH4]+	226.09299	163.2
[M+K]+	247.02233	146.5
[M+H-H2O]+	191.05643	139.2
[M+HCOO]-	253.05737	153.3
[M+CH3COO]-	267.07302	184.0
[M+Na-2H]-	229.03384	142.3
[M]+	208.05862	148.3
[M]-	208.05972	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe