CID 84662368

5-(difluoromethyl)-2-fluorobenzoic acid

Structural Information

Molecular Formula

C₈H₅F₃O₂

SMILES

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

InChI

InChI=1S/C8H5F3O2/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7H,(H,12,13)

InChIKey

YCFJDWIZTPHHRJ-UHFFFAOYSA-N

Compound name

5-(difluoromethyl)-2-fluorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 190.02417 Da
Monoisotopic Mass: 2.9
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]+	191.03145	141.3
[M+Na]+	213.01339	150.3
[M+NH4]+	208.05799	146.6
[M+K]+	228.98733	145.9
[M-H]-	189.01689	137.8
[M+Na-2H]-	210.99884	144.5
[M]+	190.02362	141.2
[M]-	190.02472	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe