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: 119
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]+	207.05080	146.6
[M+Na]+	229.03274	154.6
[M+NH4]+	224.07734	154.1
[M+K]+	245.00668	146.0
[M-H]-	205.03624	145.6
[M+Na-2H]-	227.01819	147.3
[M]+	206.04297	148.1
[M]-	206.04407	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe