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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.05080 143.9
[M+Na]+ 229.03274 150.0
[M-H]- 205.03624 143.8
[M+NH4]+ 224.07734 163.4
[M+K]+ 245.00668 147.1
[M+H-H2O]+ 189.04078 138.4
[M+HCOO]- 251.04172 154.3
[M+CH3COO]- 265.05737 184.4
[M+Na-2H]- 227.01819 141.9
[M]+ 206.04297 148.6
[M]- 206.04407 148.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.