CID 88551

Ethyl 1,3-dithiolane-2-carboxylate

Structural Information

Molecular Formula

C₆H₁₀O₂S₂

SMILES

CCOC(=O)C1SCCS1

InChI

InChI=1S/C6H10O2S2/c1-2-8-5(7)6-9-3-4-10-6/h6H,2-4H2,1H3

InChIKey

OMCSHTHLIQOHDD-UHFFFAOYSA-N

Compound name

ethyl 1,3-dithiolane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 66
Patents: 178.01222 Da
Monoisotopic Mass: 1.7
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	137.1
[M+Na]+	201.00144	144.2
[M-H]-	177.00494	140.5
[M+NH4]+	196.04604	159.5
[M+K]+	216.97538	142.4
[M+H-H2O]+	161.00948	132.3
[M+HCOO]-	223.01042	149.1
[M+CH3COO]-	237.02607	175.4
[M+Na-2H]-	198.98689	135.8
[M]+	178.01167	138.6
[M]-	178.01277	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe