CID 3020467

85165-49-7

Structural Information

Molecular Formula

C₁₁H₂₀OS

SMILES

CC1CCC(C(=O)C1)C(C)(C)SC

InChI

InChI=1S/C11H20OS/c1-8-5-6-9(10(12)7-8)11(2,3)13-4/h8-9H,5-7H2,1-4H3

InChIKey

HJFSNLWDUINFTB-UHFFFAOYSA-N

Compound name

5-methyl-2-(2-methylsulfanylpropan-2-yl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 15
Patents: 200.12349 Da
Monoisotopic Mass: 2.7
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]+	201.13077	147.6
[M+Na]+	223.11271	157.9
[M+NH4]+	218.15731	156.7
[M+K]+	239.08665	149.9
[M-H]-	199.11621	149.4
[M+Na-2H]-	221.09816	151.3
[M]+	200.12294	150.1
[M]-	200.12404	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe