CID 17635

2720-73-2

Structural Information

Molecular Formula

C₆H₁₂OS₂

SMILES

CCCCCOC(=S)S

InChI

InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)

InChIKey

QWENMOXLTHDKDL-UHFFFAOYSA-N

Compound name

pentoxymethanedithioic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 2365
Patents: 164.03296 Da
Monoisotopic Mass: 3.1
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]+	165.04024	132.0
[M+Na]+	187.02218	139.1
[M-H]-	163.02568	132.3
[M+NH4]+	182.06678	153.3
[M+K]+	202.99612	136.5
[M+H-H2O]+	147.03022	126.9
[M+HCOO]-	209.03116	143.6
[M+CH3COO]-	223.04681	177.4
[M+Na-2H]-	185.00763	131.8
[M]+	164.03241	135.9
[M]-	164.03351	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe