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]+ 262.98851 146.3
[M+Na]+ 284.97045 157.9
[M-H]- 260.97395 149.2
[M+NH4]+ 280.01505 165.7
[M+K]+ 300.94439 146.8
[M+H-H2O]+ 244.97849 145.6
[M+HCOO]- 306.97943 163.9
[M+CH3COO]- 320.99508 188.8
[M+Na-2H]- 282.95590 150.5
[M]+ 261.98068 164.4
[M]- 261.98178 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