CID 242803

1,4-butanedithiol diacetate

Structural Information

Molecular Formula

C₈H₁₄O₂S₂

SMILES

CC(=O)SCCCCSC(=O)C

InChI

InChI=1S/C8H14O2S2/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3

InChIKey

MEQLOUCDKZRWAO-UHFFFAOYSA-N

Compound name

S-(4-acetylsulfanylbutyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 206.04352 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]+	207.050796	143.9
[M+Na]+	229.032738	150.0
[M-H]-	205.036244	143.8
[M+NH4]+	224.077343	163.4
[M+K]+	245.006678	147.1
[M+H-H2O]+	189.040780	138.4
[M+HCOO]-	251.041721	154.3
[M+CH3COO]-	265.057371	184.4
[M+Na-2H]-	227.018186	141.9
[M]+	206.04297142	148.6
[M]-	206.04406858	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe