CID 59330197

B-[4-[difluoro(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid

Structural Information

Molecular Formula
C13H6BF7O3
SMILES
B(C1=CC(=C(C(=C1)F)C(OC2=CC(=C(C(=C2)F)F)F)(F)F)F)(O)O
InChI
InChI=1S/C13H6BF7O3/c15-7-1-5(14(22)23)2-8(16)11(7)13(20,21)24-6-3-9(17)12(19)10(18)4-6/h1-4,22-23H
InChIKey
VSTNCNVEYGFOEM-UHFFFAOYSA-N
Compound name
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

354.02982 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.03710 168.4
[M+Na]+ 377.01904 180.0
[M-H]- 353.02254 164.9
[M+NH4]+ 372.06364 180.5
[M+K]+ 392.99298 174.3
[M+H-H2O]+ 337.02708 156.1
[M+HCOO]- 399.02802 180.1
[M+CH3COO]- 413.04367 210.6
[M+Na-2H]- 375.00449 166.8
[M]+ 354.02927 161.0
[M]- 354.03037 161.0
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