CID 64728269

4-(cyclopentylsulfanyl)pentan-2-one

Structural Information

Molecular Formula

C₁₀H₁₈OS

SMILES

CC(CC(=O)C)SC1CCCC1

InChI

InChI=1S/C10H18OS/c1-8(11)7-9(2)12-10-5-3-4-6-10/h9-10H,3-7H2,1-2H3

InChIKey

BRYQGPNTQLFIIC-UHFFFAOYSA-N

Compound name

4-cyclopentylsulfanylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.10783 Da
Monoisotopic Mass: 2.2
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]+	187.115106	145.5
[M+Na]+	209.097048	150.4
[M-H]-	185.100554	148.5
[M+NH4]+	204.141653	167.4
[M+K]+	225.070988	149.1
[M+H-H2O]+	169.105090	140.2
[M+HCOO]-	231.106031	160.6
[M+CH3COO]-	245.121681	181.9
[M+Na-2H]-	207.082496	143.1
[M]+	186.10728142	145.5
[M]-	186.10837858	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.