CID 1897391

Potassium o-heptyl dithiocarbonate

Structural Information

Molecular Formula

C₈H₁₆OS₂

SMILES

CCCCCCCOC(=S)S

InChI

InChI=1S/C8H16OS2/c1-2-3-4-5-6-7-9-8(10)11/h2-7H2,1H3,(H,10,11)

InChIKey

WKMBNCWYZBDIEA-UHFFFAOYSA-N

Compound name

heptoxymethanedithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 355
Patents: 192.06425 Da
Monoisotopic Mass: 4.1
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]+	193.071526	140.5
[M+Na]+	215.053468	146.8
[M-H]-	191.056974	140.4
[M+NH4]+	210.098073	160.8
[M+K]+	231.027408	143.7
[M+H-H2O]+	175.061510	135.1
[M+HCOO]-	237.062451	151.5
[M+CH3COO]-	251.078101	183.3
[M+Na-2H]-	213.038916	139.4
[M]+	192.06370142	145.2
[M]-	192.06479858	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe