CID 19622773

3-(2,2-difluoroethoxy)benzoic acid

Structural Information

Molecular Formula

C₉H₈F₂O₃

SMILES

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

InChI

InChI=1S/C9H8F2O3/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4,8H,5H2,(H,12,13)

InChIKey

VNUDXYRBOOGWJL-UHFFFAOYSA-N

Compound name

3-(2,2-difluoroethoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 202.04414 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]+	203.05142	142.4
[M+Na]+	225.03336	151.9
[M+NH4]+	220.07796	148.2
[M+K]+	241.00730	147.5
[M-H]-	201.03686	139.9
[M+Na-2H]-	223.01881	146.3
[M]+	202.04359	142.6
[M]-	202.04469	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe