CID 138987087

2-bromo-6-fluoro-3-trifluoromethylphenylboronic acid pinacol ester

Structural Information

Molecular Formula
C13H14BBrF4O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2Br)C(F)(F)F)F
InChI
InChI=1S/C13H14BBrF4O2/c1-11(2)12(3,4)21-14(20-11)9-8(16)6-5-7(10(9)15)13(17,18)19/h5-6H,1-4H3
InChIKey
DUWUJNXXPZCZAA-UHFFFAOYSA-N
Compound name
2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.02063 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.02791 172.4
[M+Na]+ 391.00985 186.9
[M-H]- 367.01335 179.1
[M+NH4]+ 386.05445 192.6
[M+K]+ 406.98379 177.5
[M+H-H2O]+ 351.01789 171.8
[M+HCOO]- 413.01883 185.5
[M+CH3COO]- 427.03448 210.6
[M+Na-2H]- 388.99530 176.5
[M]+ 368.02008 189.7
[M]- 368.02118 189.7
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

No patent data available for this compound.