CID 60638995

1342451-16-4

Structural Information

Molecular Formula

C₉H₁₅NO₂S

SMILES

CSCCC(=O)N1CCC(=O)CC1

InChI

InChI=1S/C9H15NO2S/c1-13-7-4-9(12)10-5-2-8(11)3-6-10/h2-7H2,1H3

InChIKey

BFGYLPDRAGLKES-UHFFFAOYSA-N

Compound name

1-(3-methylsulfanylpropanoyl)piperidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 201.08235 Da
Monoisotopic Mass: -0.2
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]+	202.08963	145.3
[M+Na]+	224.07157	154.9
[M+NH4]+	219.11617	153.0
[M+K]+	240.04551	147.4
[M-H]-	200.07507	145.8
[M+Na-2H]-	222.05702	148.3
[M]+	201.08180	147.0
[M]-	201.08290	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.