CID 17637

Potassium o-hexyl dithiocarbonate

Structural Information

Molecular Formula

C₇H₁₄OS₂

SMILES

CCCCCCOC(=S)S

InChI

InChI=1S/C7H14OS2/c1-2-3-4-5-6-8-7(9)10/h2-6H2,1H3,(H,9,10)

InChIKey

IDTYIZVHFFKWAD-UHFFFAOYSA-N

Compound name

hexoxymethanedithioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 564
Patents: 178.04861 Da
Monoisotopic Mass: 3.6
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]+	179.055886	136.3
[M+Na]+	201.037828	142.9
[M-H]-	177.041334	136.3
[M+NH4]+	196.082433	157.0
[M+K]+	217.011768	140.1
[M+H-H2O]+	161.045870	131.0
[M+HCOO]-	223.046811	147.6
[M+CH3COO]-	237.062461	180.4
[M+Na-2H]-	199.023276	135.6
[M]+	178.04806142	140.6
[M]-	178.04915858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe