CID 46779104

852997-30-9

Structural Information

Molecular Formula

C₆H₁₂O₂S₂

SMILES

CSCCCOC(=O)CS

InChI

InChI=1S/C6H12O2S2/c1-10-4-2-3-8-6(7)5-9/h9H,2-5H2,1H3

InChIKey

CNFYMFGPHSETCO-UHFFFAOYSA-N

Compound name

3-methylsulfanylpropyl 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 47
Patents: 180.02788 Da
Monoisotopic Mass: 1.4
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]+	181.03516	135.8
[M+Na]+	203.01710	142.6
[M-H]-	179.02060	135.9
[M+NH4]+	198.06170	156.3
[M+K]+	218.99104	140.4
[M+H-H2O]+	163.02514	130.4
[M+HCOO]-	225.02608	147.6
[M+CH3COO]-	239.04173	179.3
[M+Na-2H]-	201.00255	135.6
[M]+	180.02733	141.1
[M]-	180.02843	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe