CID 17643

2720-80-1

Structural Information

Molecular Formula

C₉H₁₈OS₂

SMILES

CCCCCCCCOC(=S)S

InChI

InChI=1S/C9H18OS2/c1-2-3-4-5-6-7-8-10-9(11)12/h2-8H2,1H3,(H,11,12)

InChIKey

FYHQYEVHSYHJHO-UHFFFAOYSA-N

Compound name

octoxymethanedithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 580
Patents: 206.07991 Da
Monoisotopic Mass: 4.6
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]+	207.08719	144.8
[M+Na]+	229.06913	150.6
[M-H]-	205.07263	144.5
[M+NH4]+	224.11373	164.4
[M+K]+	245.04307	147.2
[M+H-H2O]+	189.07717	139.1
[M+HCOO]-	251.07811	155.5
[M+CH3COO]-	265.09376	186.2
[M+Na-2H]-	227.05458	143.2
[M]+	206.07936	149.8
[M]-	206.08046	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe