CID 11600725

S-(acetylsulfanylmethyl) ethanethioate

Structural Information

Molecular Formula
C5H8O2S2
SMILES
CC(=O)SCSC(=O)C
InChI
InChI=1S/C5H8O2S2/c1-4(6)8-3-9-5(2)7/h3H2,1-2H3
InChIKey
VKHBHEJHXRMVGJ-UHFFFAOYSA-N
Compound name
S-(acetylsulfanylmethyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

29
Patents

163.99657 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.003846 131.0
[M+Na]+ 186.985788 138.3
[M-H]- 162.989294 131.4
[M+NH4]+ 182.030393 152.1
[M+K]+ 202.959728 136.2
[M+H-H2O]+ 146.993830 126.0
[M+HCOO]- 208.994771 142.3
[M+CH3COO]- 223.010421 175.6
[M+Na-2H]- 184.971236 130.3
[M]+ 163.99602142 134.6
[M]- 163.99711858 134.6
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

patents stripe