CID 46739422

4-bromomethyl-3-fluorophenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C13H17BBrFO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CBr)F
InChI
InChI=1S/C13H17BBrFO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-15)11(16)7-10/h5-7H,8H2,1-4H3
InChIKey
OOTPRFIHAFABSN-UHFFFAOYSA-N
Compound name
2-[4-(bromomethyl)-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

314.0489 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05618 160.2
[M+Na]+ 337.03812 173.5
[M-H]- 313.04162 170.2
[M+NH4]+ 332.08272 182.5
[M+K]+ 353.01206 164.8
[M+H-H2O]+ 297.04616 161.5
[M+HCOO]- 359.04710 178.0
[M+CH3COO]- 373.06275 201.9
[M+Na-2H]- 335.02357 166.0
[M]+ 314.04835 181.3
[M]- 314.04945 181.3
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