CID 3763901

4-(2,2,2-trifluoroethoxy)benzoic acid

Structural Information

Molecular Formula

C₉H₇F₃O₃

SMILES

C1=CC(=CC=C1C(=O)O)OCC(F)(F)F

InChI

InChI=1S/C9H7F3O3/c10-9(11,12)5-15-7-3-1-6(2-4-7)8(13)14/h1-4H,5H2,(H,13,14)

InChIKey

FXWBYMLSQLQXAR-UHFFFAOYSA-N

Compound name

4-(2,2,2-trifluoroethoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 220.03473 Da
Monoisotopic Mass: 3.1
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]+	221.04201	148.5
[M+Na]+	243.02395	156.7
[M+NH4]+	238.06855	153.1
[M+K]+	258.99789	152.7
[M-H]-	219.02745	144.1
[M+Na-2H]-	241.00940	151.5
[M]+	220.03418	148.0
[M]-	220.03528	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe