CID 1076

S-acetyldihydrolipoamide

Structural Information

Molecular Formula

C₁₀H₁₉NO₂S₂

SMILES

CC(=O)SC(CCCCC(=O)N)CCS

InChI

InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)

InChIKey

ARGXEXVCHMNAQU-UHFFFAOYSA-N

Compound name

S-(8-amino-8-oxo-1-sulfanyloctan-3-yl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 8
Patents: 249.08572 Da
Monoisotopic Mass: 1.3
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]+	250.092996	156.9
[M+Na]+	272.074938	160.7
[M-H]-	248.078444	155.4
[M+NH4]+	267.119543	173.7
[M+K]+	288.048878	157.1
[M+H-H2O]+	232.082980	150.3
[M+HCOO]-	294.083921	165.7
[M+CH3COO]-	308.099571	195.8
[M+Na-2H]-	270.060386	152.6
[M]+	249.08517142	159.8
[M]-	249.08626858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe