CID 2560525

6499-12-3

Structural Information

Molecular Formula

C₉H₁₅NO₂S₂

SMILES

CC1CCN(CC1)C(=S)SCC(=O)O

InChI

InChI=1S/C9H15NO2S2/c1-7-2-4-10(5-3-7)9(13)14-6-8(11)12/h7H,2-6H2,1H3,(H,11,12)

InChIKey

FYAKCSHLBGKNDW-UHFFFAOYSA-N

Compound name

2-(4-methylpiperidine-1-carbothioyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 233.05443 Da
Monoisotopic Mass: 2.1
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]+	234.06171	149.2
[M+Na]+	256.04365	153.9
[M-H]-	232.04715	148.9
[M+NH4]+	251.08825	165.5
[M+K]+	272.01759	150.0
[M+H-H2O]+	216.05169	143.4
[M+HCOO]-	278.05263	154.4
[M+CH3COO]-	292.06828	184.9
[M+Na-2H]-	254.02910	146.2
[M]+	233.05388	147.1
[M]-	233.05498	147.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.