CID 21900456

131538-00-6

Structural Information

Molecular Formula

C₇H₁₆S₅

SMILES

C(CSCC(CS)SCCS)S

InChI

InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2

InChIKey

CEUQYYYUSUCFKP-UHFFFAOYSA-N

Compound name

2,3-bis(2-sulfanylethylsulfanyl)propane-1-thiol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6169
Patents: 259.98557 Da
Monoisotopic Mass: 2.5
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]+	260.99285	154.9
[M+Na]+	282.97479	159.7
[M-H]-	258.97829	151.0
[M+NH4]+	278.01939	169.2
[M+K]+	298.94873	149.1
[M+H-H2O]+	242.98283	147.8
[M+HCOO]-	304.98377	146.7
[M+CH3COO]-	318.99942	199.2
[M+Na-2H]-	280.96024	152.1
[M]+	259.98502	151.1
[M]-	259.98612	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe