CID 61059

Glycol dimercaptoacetate

Structural Information

Molecular Formula

C₆H₁₀O₄S₂

SMILES

C(COC(=O)CS)OC(=O)CS

InChI

InChI=1S/C6H10O4S2/c7-5(3-11)9-1-2-10-6(8)4-12/h11-12H,1-4H2

InChIKey

PSYGHMBJXWRQFD-UHFFFAOYSA-N

Compound name

2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 22852
Patents: 210.00204 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]+	211.009316	142.3
[M+Na]+	232.991258	148.7
[M-H]-	208.994764	142.2
[M+NH4]+	228.035863	161.3
[M+K]+	248.965198	147.1
[M+H-H2O]+	192.999300	136.6
[M+HCOO]-	255.000241	153.7
[M+CH3COO]-	269.015891	182.4
[M+Na-2H]-	230.976706	141.5
[M]+	210.00149142	149.0
[M]-	210.00258858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe