CID 122898

1-(methylthio)-p-menthan-3-one

Structural Information

Molecular Formula

C₁₁H₂₀OS

SMILES

CC(C)C1CCC(CC1=O)(C)SC

InChI

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

InChIKey

KYJOFNFLQSJNHO-UHFFFAOYSA-N

Compound name

5-methyl-5-methylsulfanyl-2-propan-2-ylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
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	143.3
[M+Na]+	223.11271	149.4
[M-H]-	199.11621	146.6
[M+NH4]+	218.15731	165.4
[M+K]+	239.08665	147.6
[M+H-H2O]+	183.12075	138.9
[M+HCOO]-	245.12169	156.9
[M+CH3COO]-	259.13734	186.1
[M+Na-2H]-	221.09816	143.4
[M]+	200.12294	143.2
[M]-	200.12404	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe