CID 63941500

3-(2,4-difluorophenoxy)benzoic acid

Structural Information

Molecular Formula
C13H8F2O3
SMILES
C1=CC(=CC(=C1)OC2=C(C=C(C=C2)F)F)C(=O)O
InChI
InChI=1S/C13H8F2O3/c14-9-4-5-12(11(15)7-9)18-10-3-1-2-8(6-10)13(16)17/h1-7H,(H,16,17)
InChIKey
WXFZXDGVXKSJOZ-UHFFFAOYSA-N
Compound name
3-(2,4-difluorophenoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

250.04414 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.051416 149.3
[M+Na]+ 273.033358 158.7
[M-H]- 249.036864 152.9
[M+NH4]+ 268.077963 165.8
[M+K]+ 289.007298 154.9
[M+H-H2O]+ 233.041400 140.7
[M+HCOO]- 295.042341 170.2
[M+CH3COO]- 309.057991 191.5
[M+Na-2H]- 271.018806 152.9
[M]+ 250.04359142 148.1
[M]- 250.04468858 148.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe