CID 13751691

1,7-dimercapto-3,5-dioxaheptane

Structural Information

Molecular Formula

C₅H₁₂O₂S₂

SMILES

C(CS)OCOCCS

InChI

InChI=1S/C5H12O2S2/c8-3-1-6-5-7-2-4-9/h8-9H,1-5H2

InChIKey

ZZKYRALDQPIHDZ-UHFFFAOYSA-N

Compound name

2-(2-sulfanylethoxymethoxy)ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 168.02788 Da
Monoisotopic Mass: 0.6
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]+	169.03516	131.5
[M+Na]+	191.01710	138.8
[M-H]-	167.02060	131.8
[M+NH4]+	186.06170	152.7
[M+K]+	206.99104	137.0
[M+H-H2O]+	151.02514	126.3
[M+HCOO]-	213.02608	144.6
[M+CH3COO]-	227.04173	177.1
[M+Na-2H]-	189.00255	132.9
[M]+	168.02733	137.8
[M]-	168.02843	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe