CID 114466

1,2-dithiolane-3-propanoic acid

Structural Information

Molecular Formula

C₆H₁₀O₂S₂

SMILES

C1CSSC1CCC(=O)O

InChI

InChI=1S/C6H10O2S2/c7-6(8)2-1-5-3-4-9-10-5/h5H,1-4H2,(H,7,8)

InChIKey

RGQLDLUVIDCIBI-UHFFFAOYSA-N

Compound name

3-(dithiolan-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 133
Patents: 178.01222 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]+	179.01950	137.1
[M+Na]+	201.00144	143.5
[M-H]-	177.00494	138.8
[M+NH4]+	196.04604	158.6
[M+K]+	216.97538	140.8
[M+H-H2O]+	161.00948	132.4
[M+HCOO]-	223.01042	147.4
[M+CH3COO]-	237.02607	173.4
[M+Na-2H]-	198.98689	135.4
[M]+	178.01167	136.8
[M]-	178.01277	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe