CID 108982

60642-67-3

Structural Information

Molecular Formula

C₈H₁₄O₄S₂

SMILES

C(CC(=O)OCCS)C(=O)OCCS

InChI

InChI=1S/C8H14O4S2/c9-7(11-3-5-13)1-2-8(10)12-4-6-14/h13-14H,1-6H2

InChIKey

KHPRKIZSQDCBGN-UHFFFAOYSA-N

Compound name

bis(2-sulfanylethyl) butanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 238.03336 Da
Monoisotopic Mass: 1.0
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]+	239.04064	150.8
[M+Na]+	261.02258	156.4
[M-H]-	237.02608	150.4
[M+NH4]+	256.06718	168.7
[M+K]+	276.99652	154.3
[M+H-H2O]+	221.03062	144.8
[M+HCOO]-	283.03156	161.7
[M+CH3COO]-	297.04721	188.2
[M+Na-2H]-	259.00803	149.2
[M]+	238.03281	158.2
[M]-	238.03391	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe