CID 92650

57074-35-8

Structural Information

Molecular Formula
C12H18O2S
SMILES
CC1=CC(=O)C(CC1)C(C)(C)SC(=O)C
InChI
InChI=1S/C12H18O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h7,10H,5-6H2,1-4H3
InChIKey
PMKLUARZKYGSOG-UHFFFAOYSA-N
Compound name
S-[2-(4-methyl-2-oxocyclohex-3-en-1-yl)propan-2-yl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.10275 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11003 150.1
[M+Na]+ 249.09197 156.7
[M-H]- 225.09547 153.6
[M+NH4]+ 244.13657 169.2
[M+K]+ 265.06591 154.4
[M+H-H2O]+ 209.10001 145.0
[M+HCOO]- 271.10095 163.8
[M+CH3COO]- 285.11660 190.0
[M+Na-2H]- 247.07742 150.1
[M]+ 226.10220 151.6
[M]- 226.10330 151.6
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.