CID 22115116

4-ethyl-3-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C10H9F3O2
SMILES
CCC1=C(C=C(C=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H9F3O2/c1-2-6-3-4-7(9(14)15)5-8(6)10(11,12)13/h3-5H,2H2,1H3,(H,14,15)
InChIKey
HXLMKLLSWSCUHE-UHFFFAOYSA-N
Compound name
4-ethyl-3-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

218.05547 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.062746 141.3
[M+Na]+ 241.044688 150.4
[M-H]- 217.048194 140.3
[M+NH4]+ 236.089293 159.5
[M+K]+ 257.018628 147.4
[M+H-H2O]+ 201.052730 133.9
[M+HCOO]- 263.053671 158.9
[M+CH3COO]- 277.069321 186.0
[M+Na-2H]- 239.030136 144.9
[M]+ 218.05492142 137.9
[M]- 218.05601858 137.9
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