CID 16217052

3-bromo-2-butoxy-5-fluorophenylboronic acid

Structural Information

Molecular Formula

C₁₀H₁₃BBrFO₃

SMILES

B(C1=CC(=CC(=C1OCCCC)Br)F)(O)O

InChI

InChI=1S/C10H13BBrFO3/c1-2-3-4-16-10-8(11(14)15)5-7(13)6-9(10)12/h5-6,14-15H,2-4H2,1H3

InChIKey

DREJEOAXSCRYPA-UHFFFAOYSA-N

Compound name

(3-bromo-2-butoxy-5-fluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 290.0125 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.019776	155.6
[M+Na]+	313.001718	166.4
[M-H]-	289.005224	158.1
[M+NH4]+	308.046323	173.9
[M+K]+	328.975658	154.8
[M+H-H2O]+	273.009760	154.6
[M+HCOO]-	335.010701	172.6
[M+CH3COO]-	349.026351	194.4
[M+Na-2H]-	310.987166	158.7
[M]+	290.01195142	174.4
[M]-	290.01304858	174.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe