CID 57545

99848-16-5

Structural Information

Molecular Formula

C₇H₁₄O₂S₃

SMILES

CCSCC(=O)OCC(CS)S

InChI

InChI=1S/C7H14O2S3/c1-2-12-5-7(8)9-3-6(11)4-10/h6,10-11H,2-5H2,1H3

InChIKey

PCSNXNVCVBEZMR-UHFFFAOYSA-N

Compound name

2,3-bis(sulfanyl)propyl 2-ethylsulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.0156 Da
Monoisotopic Mass: 1.8
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]+	227.02288	146.7
[M+Na]+	249.00482	153.9
[M+NH4]+	244.04942	154.6
[M+K]+	264.97876	144.3
[M-H]-	225.00832	146.2
[M+Na-2H]-	246.99027	146.7
[M]+	226.01505	148.8
[M]-	226.01615	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.