CID 105879

67874-44-6

Structural Information

Molecular Formula

C₁₀H₁₈O₄S₃

SMILES

C(CSCCC(=O)OCCS)C(=O)OCCS

InChI

InChI=1S/C10H18O4S3/c11-9(13-3-5-15)1-7-17-8-2-10(12)14-4-6-16/h15-16H,1-8H2

InChIKey

FZSIEPOWYMJQCT-UHFFFAOYSA-N

Compound name

2-sulfanylethyl 3-[3-oxo-3-(2-sulfanylethoxy)propyl]sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 529
Patents: 298.0367 Da
Monoisotopic Mass: 1.1
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]+	299.04398	164.6
[M+Na]+	321.02592	168.5
[M-H]-	297.02942	162.7
[M+NH4]+	316.07052	179.4
[M+K]+	336.99986	163.6
[M+H-H2O]+	281.03396	157.7
[M+HCOO]-	343.03490	168.5
[M+CH3COO]-	357.05055	199.3
[M+Na-2H]-	319.01137	161.3
[M]+	298.03615	171.4
[M]-	298.03725	171.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe