CID 91685

3-(2-chloro-4-(trifluoromethyl)phenoxy)benzoic acid

Structural Information

Molecular Formula
C14H8ClF3O3
SMILES
C1=CC(=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)C(=O)O
InChI
InChI=1S/C14H8ClF3O3/c15-11-7-9(14(16,17)18)4-5-12(11)21-10-3-1-2-8(6-10)13(19)20/h1-7H,(H,19,20)
InChIKey
ONKRUAQFUNKYAX-UHFFFAOYSA-N
Compound name
3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

153
Patents

316.0114 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.01868 161.6
[M+Na]+ 339.00062 171.9
[M-H]- 315.00412 163.8
[M+NH4]+ 334.04522 176.4
[M+K]+ 354.97456 166.1
[M+H-H2O]+ 299.00866 153.1
[M+HCOO]- 361.00960 175.0
[M+CH3COO]- 375.02525 200.7
[M+Na-2H]- 336.98607 164.6
[M]+ 316.01085 161.4
[M]- 316.01195 161.4
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