CID 92649

63299-27-4

Structural Information

Molecular Formula

C₁₂H₂₀O₂S

SMILES

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

InChI

InChI=1S/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3

InChIKey

AMXPURQVAMENCC-UHFFFAOYSA-N

Compound name

S-[2-(4-methyl-2-oxocyclohexyl)propan-2-yl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 54
Patents: 228.11841 Da
Monoisotopic Mass: 2.5
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]+	229.125686	151.7
[M+Na]+	251.107628	157.2
[M-H]-	227.111134	154.8
[M+NH4]+	246.152233	170.6
[M+K]+	267.081568	155.1
[M+H-H2O]+	211.115670	146.6
[M+HCOO]-	273.116611	163.9
[M+CH3COO]-	287.132261	190.4
[M+Na-2H]-	249.093076	150.8
[M]+	228.11786142	151.8
[M]-	228.11895858	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe