CID 521827

Ethyl 4-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C10H9F3O2
SMILES
CCOC(=O)C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C10H9F3O2/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3
InChIKey
ZQDADDSPMCHZPX-UHFFFAOYSA-N
Compound name
ethyl 4-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

137
Patents

218.05547 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06275 150.3
[M+Na]+ 241.04469 159.2
[M+NH4]+ 236.08929 155.5
[M+K]+ 257.01863 154.2
[M-H]- 217.04819 146.8
[M+Na-2H]- 239.03014 154.0
[M]+ 218.05492 150.3
[M]- 218.05602 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe