CID 144790

Ethyl 3-(trifluoromethyl)benzoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

114
Patents

218.05547 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.062746 141.8
[M+Na]+ 241.044688 150.4
[M-H]- 217.048194 141.8
[M+NH4]+ 236.089293 160.4
[M+K]+ 257.018628 148.3
[M+H-H2O]+ 201.052730 133.8
[M+HCOO]- 263.053671 160.9
[M+CH3COO]- 277.069321 186.7
[M+Na-2H]- 239.030136 146.4
[M]+ 218.05492142 139.8
[M]- 218.05601858 139.8
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