CID 474207

2-sulfanyl-1-(sulfanylmethyl)ethyl acetate

Structural Information

Molecular Formula

C₅H₁₀O₂S₂

SMILES

CC(=O)OC(CS)CS

InChI

InChI=1S/C5H10O2S2/c1-4(6)7-5(2-8)3-9/h5,8-9H,2-3H2,1H3

InChIKey

JHOFEXLJSWTZCG-UHFFFAOYSA-N

Compound name

1,3-bis(sulfanyl)propan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 166.01222 Da
Monoisotopic Mass: 0.8
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]+	167.01950	131.7
[M+Na]+	189.00144	138.7
[M-H]-	165.00494	132.1
[M+NH4]+	184.04604	152.7
[M+K]+	204.97538	137.2
[M+H-H2O]+	149.00948	126.6
[M+HCOO]-	211.01042	142.8
[M+CH3COO]-	225.02607	177.2
[M+Na-2H]-	186.98689	131.1
[M]+	166.01167	136.1
[M]-	166.01277	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe