CID 23341028

Cis- and trans-l-mercapto-p-menthan-3-one

Structural Information

Molecular Formula

C₁₀H₁₈OS

SMILES

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

InChI

InChI=1S/C10H18OS/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-8,12H,4-6H2,1-3H3

InChIKey

LCFWUUYRTYROGC-UHFFFAOYSA-N

Compound name

5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 205
Patents: 186.10783 Da
Monoisotopic Mass: 2.3
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]+	187.11511	138.9
[M+Na]+	209.09705	145.4
[M-H]-	185.10055	142.4
[M+NH4]+	204.14165	161.5
[M+K]+	225.07099	143.9
[M+H-H2O]+	169.10509	134.7
[M+HCOO]-	231.10603	152.8
[M+CH3COO]-	245.12168	183.1
[M+Na-2H]-	207.08250	139.5
[M]+	186.10728	138.4
[M]-	186.10838	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe