CID 61982

P-mentha-8-thiol-3-one

Structural Information

Molecular Formula

C₁₀H₁₈OS

SMILES

CC1CCC(C(=O)C1)C(C)(C)S

InChI

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

InChIKey

RVOKNSFEAOYULQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 2283
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	140.7
[M+Na]+	209.09705	147.1
[M-H]-	185.10055	144.1
[M+NH4]+	204.14165	161.5
[M+K]+	225.07099	145.2
[M+H-H2O]+	169.10509	136.0
[M+HCOO]-	231.10603	154.2
[M+CH3COO]-	245.12168	183.1
[M+Na-2H]-	207.08250	141.7
[M]+	186.10728	140.0
[M]-	186.10838	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe