CID 5289079

Schembl23752525

Structural Information

Molecular Formula

C₆H₁₀O₂S₂

SMILES

C(CSC(=O)CCS)C=O

InChI

InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2

InChIKey

LHLHVBHXBHTTIV-UHFFFAOYSA-N

Compound name

S-(3-oxopropyl) 3-sulfanylpropanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 178.01222 Da
Monoisotopic Mass: 0.3
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]+	179.01950	134.9
[M+Na]+	201.00144	142.1
[M-H]-	177.00494	135.1
[M+NH4]+	196.04604	155.5
[M+K]+	216.97538	139.2
[M+H-H2O]+	161.00948	129.7
[M+HCOO]-	223.01042	147.0
[M+CH3COO]-	237.02607	178.4
[M+Na-2H]-	198.98689	134.8
[M]+	178.01167	139.5
[M]-	178.01277	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe