CID 175606

S-(1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) ethanethioate

Structural Information

Molecular Formula
C12H20O2S
SMILES
CC1CC[C@H](C(=O)C1)C(C)(C)OC(=S)C
InChI
InChI=1S/C12H20O2S/c1-8-5-6-10(11(13)7-8)12(3,4)14-9(2)15/h8,10H,5-7H2,1-4H3/t8?,10-/m1/s1
InChIKey
ICHFAYSVCHABJK-LHIURRSHSA-N
Compound name
O-[2-[(1S)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

228.11841 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.12569 154.4
[M+Na]+ 251.10763 163.6
[M+NH4]+ 246.15223 162.2
[M+K]+ 267.08157 156.7
[M-H]- 227.11113 155.0
[M+Na-2H]- 249.09308 156.9
[M]+ 228.11786 156.2
[M]- 228.11896 156.2
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

patents stripe