CID 46311649

3-(difluoromethoxy)-5-fluorobenzoic acid

Structural Information

Molecular Formula

C₈H₅F₃O₃

SMILES

C1=C(C=C(C=C1OC(F)F)F)C(=O)O

InChI

InChI=1S/C8H5F3O3/c9-5-1-4(7(12)13)2-6(3-5)14-8(10)11/h1-3,8H,(H,12,13)

InChIKey

IAUOGCKRYWZGMC-UHFFFAOYSA-N

Compound name

3-(difluoromethoxy)-5-fluorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 206.01907 Da
Monoisotopic Mass: 2.5
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]+	207.02635	144.1
[M+Na]+	229.00829	152.7
[M+NH4]+	224.05289	148.8
[M+K]+	244.98223	148.8
[M-H]-	205.01179	140.1
[M+Na-2H]-	226.99374	146.9
[M]+	206.01852	143.7
[M]-	206.01962	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe