CID 2733977

136954-25-1

Structural Information

Molecular Formula

C₁₀H₁₈O₃S

SMILES

CCCC(CCOC(=O)C)SC(=O)C

InChI

InChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3

InChIKey

GSJSVAFGVJLTNQ-UHFFFAOYSA-N

Compound name

3-acetylsulfanylhexyl acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1328
Patents: 218.09767 Da
Monoisotopic Mass: 2.2
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]+	219.10495	152.0
[M+Na]+	241.08689	159.6
[M+NH4]+	236.13149	158.3
[M+K]+	257.06083	153.6
[M-H]-	217.09039	149.9
[M+Na-2H]-	239.07234	152.4
[M]+	218.09712	152.6
[M]-	218.09822	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe