CID 16218057

871126-25-9

Structural Information

Molecular Formula
C14H11BClF3O3
SMILES
B(C1=CC(=CC=C1)COC2=C(C=CC(=C2)C(F)(F)F)Cl)(O)O
InChI
InChI=1S/C14H11BClF3O3/c16-12-5-4-10(14(17,18)19)7-13(12)22-8-9-2-1-3-11(6-9)15(20)21/h1-7,20-21H,8H2
InChIKey
IRBNKOHBJCGIFU-UHFFFAOYSA-N
Compound name
[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

330.0442 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.05148 165.5
[M+Na]+ 353.03342 174.7
[M-H]- 329.03692 166.2
[M+NH4]+ 348.07802 179.2
[M+K]+ 369.00736 168.6
[M+H-H2O]+ 313.04146 157.2
[M+HCOO]- 375.04240 177.1
[M+CH3COO]- 389.05805 201.5
[M+Na-2H]- 351.01887 167.8
[M]+ 330.04365 164.6
[M]- 330.04475 164.6
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