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
6
Annotation Hits

3
References

2309
Patents

186.10783 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.