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

52
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 151.7
[M+Na]+ 251.10763 157.2
[M-H]- 227.11113 154.8
[M+NH4]+ 246.15223 170.6
[M+K]+ 267.08157 155.1
[M+H-H2O]+ 211.11567 146.6
[M+HCOO]- 273.11661 163.9
[M+CH3COO]- 287.13226 190.4
[M+Na-2H]- 249.09308 150.8
[M]+ 228.11786 151.8
[M]- 228.11896 151.8
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