CID 152225

Diethyl dimercaptosuccinate

Structural Information

Molecular Formula

C₈H₁₄O₄S₂

SMILES

CCOC(=O)CC(C(=O)OCC)(S)S

InChI

InChI=1S/C8H14O4S2/c1-3-11-6(9)5-8(13,14)7(10)12-4-2/h13-14H,3-5H2,1-2H3

InChIKey

JZBUAOFTPQFECC-UHFFFAOYSA-N

Compound name

diethyl 2,2-bis(sulfanyl)butanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 238.03336 Da
Monoisotopic Mass: 1.2
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]+	239.040636	151.7
[M+Na]+	261.022578	157.6
[M-H]-	237.026084	151.5
[M+NH4]+	256.067183	169.7
[M+K]+	276.996518	155.9
[M+H-H2O]+	221.030620	146.2
[M+HCOO]-	283.031561	161.2
[M+CH3COO]-	297.047211	188.5
[M+Na-2H]-	259.008026	151.0
[M]+	238.03281142	158.7
[M]-	238.03390858	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe