CID 864

Thioctic acid

Structural Information

Molecular Formula

C₈H₁₄O₂S₂

SMILES

C1CSSC1CCCCC(=O)O

InChI

InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)

InChIKey

AGBQKNBQESQNJD-UHFFFAOYSA-N

Compound name

5-(dithiolan-3-yl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 5925
References: 101241
Patents: 206.04352 Da
Monoisotopic Mass: 1.7
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]+	207.05080	145.5
[M+Na]+	229.03274	151.1
[M-H]-	205.03624	146.8
[M+NH4]+	224.07734	165.9
[M+K]+	245.00668	147.8
[M+H-H2O]+	189.04078	140.4
[M+HCOO]-	251.04172	155.2
[M+CH3COO]-	265.05737	179.3
[M+Na-2H]-	227.01819	142.9
[M]+	206.04297	145.9
[M]-	206.04407	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe