CID 16217050

3-bromo-2-ethoxy-5-fluorophenylboronic acid

Structural Information

Molecular Formula
C8H9BBrFO3
SMILES
B(C1=CC(=CC(=C1OCC)Br)F)(O)O
InChI
InChI=1S/C8H9BBrFO3/c1-2-14-8-6(9(12)13)3-5(11)4-7(8)10/h3-4,12-13H,2H2,1H3
InChIKey
VCQYFCFOYYCYJA-UHFFFAOYSA-N
Compound name
(3-bromo-2-ethoxy-5-fluorophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

261.98123 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.988506 146.3
[M+Na]+ 284.970448 157.9
[M-H]- 260.973954 149.2
[M+NH4]+ 280.015053 165.7
[M+K]+ 300.944388 146.8
[M+H-H2O]+ 244.978490 145.6
[M+HCOO]- 306.979431 163.9
[M+CH3COO]- 320.995081 188.8
[M+Na-2H]- 282.955896 150.5
[M]+ 261.98068142 164.4
[M]- 261.98177858 164.4
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