CID 213286

Ethyl p-trifluoromethylthiophenoxyisobutyrate

Structural Information

Molecular Formula
C13H15F3O3S
SMILES
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)SC(F)(F)F
InChI
InChI=1S/C13H15F3O3S/c1-4-18-11(17)12(2,3)19-9-5-7-10(8-6-9)20-13(14,15)16/h5-8H,4H2,1-3H3
InChIKey
GWBHFBZFSWBXTD-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-2-[4-(trifluoromethylsulfanyl)phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.0694 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07668 165.5
[M+Na]+ 331.05862 172.8
[M-H]- 307.06212 165.1
[M+NH4]+ 326.10322 180.9
[M+K]+ 347.03256 170.1
[M+H-H2O]+ 291.06666 156.9
[M+HCOO]- 353.06760 177.1
[M+CH3COO]- 367.08325 201.9
[M+Na-2H]- 329.04407 166.8
[M]+ 308.06885 167.7
[M]- 308.06995 167.7
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