CID 59203493

3-(methylsulfanyl)cyclopentan-1-one

Structural Information

Molecular Formula

SMILES

CSC1CCC(=O)C1

InChI

InChI=1S/C6H10OS/c1-8-6-3-2-5(7)4-6/h6H,2-4H2,1H3

InChIKey

HNXDUCKJAPPFNF-UHFFFAOYSA-N

Compound name

3-methylsulfanylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 130.04524 Da
Monoisotopic Mass: 0.8
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]+	131.052516	125.6
[M+Na]+	153.034458	133.8
[M-H]-	129.037964	129.5
[M+NH4]+	148.079063	150.2
[M+K]+	169.008398	132.5
[M+H-H2O]+	113.042500	121.2
[M+HCOO]-	175.043441	144.1
[M+CH3COO]-	189.059091	169.3
[M+Na-2H]-	151.019906	126.9
[M]+	130.04469142	125.8
[M]-	130.04578858	125.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe