CID 91685

63734-62-3

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

2
Annotation Hits: 2
References: 140
Patents: 316.0114 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.01868	167.1
[M+Na]+	339.00062	178.1
[M+NH4]+	334.04522	172.2
[M+K]+	354.97456	172.5
[M-H]-	315.00412	165.3
[M+Na-2H]-	336.98607	172.5
[M]+	316.01085	168.2
[M]-	316.01195	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe