CID 53880207

Gra9nl6pmf

Structural Information

Molecular Formula

C₁₁H₂₀OS

SMILES

C[C@H]1CC[C@H](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/t8-,9+/m0/s1

InChIKey

HJFSNLWDUINFTB-DTWKUNHWSA-N

Compound name

(2R,5S)-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	145.2
[M+Na]+	223.11271	151.2
[M-H]-	199.11621	148.4
[M+NH4]+	218.15731	165.4
[M+K]+	239.08665	149.0
[M+H-H2O]+	183.12075	140.3
[M+HCOO]-	245.12169	158.3
[M+CH3COO]-	259.13734	186.1
[M+Na-2H]-	221.09816	145.6
[M]+	200.12294	144.8
[M]-	200.12404	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe