CID 213319

Ethyl p-trifluoromethylsulfonylphenoxyisobutyrate

Structural Information

Molecular Formula
C13H15F3O5S
SMILES
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C13H15F3O5S/c1-4-20-11(17)12(2,3)21-9-5-7-10(8-6-9)22(18,19)13(14,15)16/h5-8H,4H2,1-3H3
InChIKey
SOEMGZMZNINGPN-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.05923 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06651 169.8
[M+Na]+ 363.04845 177.4
[M-H]- 339.05195 169.5
[M+NH4]+ 358.09305 183.6
[M+K]+ 379.02239 175.2
[M+H-H2O]+ 323.05649 161.4
[M+HCOO]- 385.05743 180.6
[M+CH3COO]- 399.07308 204.8
[M+Na-2H]- 361.03390 173.0
[M]+ 340.05868 172.8
[M]- 340.05978 172.8
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