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
2
Annotation Hits

0
References

54
Patents

228.11841 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.125686 151.7
[M+Na]+ 251.107628 157.2
[M-H]- 227.111134 154.8
[M+NH4]+ 246.152233 170.6
[M+K]+ 267.081568 155.1
[M+H-H2O]+ 211.115670 146.6
[M+HCOO]- 273.116611 163.9
[M+CH3COO]- 287.132261 190.4
[M+Na-2H]- 249.093076 150.8
[M]+ 228.11786142 151.8
[M]- 228.11895858 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