CID 44149557

Einecs 298-556-4

Structural Information

Molecular Formula
C12H18O2S
SMILES
CC1=CC[C@@H](CC1=O)C(C)(C)OC(=S)C
InChI
InChI=1S/C12H18O2S/c1-8-5-6-10(7-11(8)13)12(3,4)14-9(2)15/h5,10H,6-7H2,1-4H3/t10-/m0/s1
InChIKey
ARQASVKFIKQQEL-JTQLQIEISA-N
Compound name
O-[2-[(1S)-4-methyl-5-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

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11003 153.3
[M+Na]+ 249.09197 163.4
[M+NH4]+ 244.13657 161.2
[M+K]+ 265.06591 156.3
[M-H]- 225.09547 154.1
[M+Na-2H]- 247.07742 156.7
[M]+ 226.10220 155.4
[M]- 226.10330 155.4
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.