CID 16218055

871126-27-1

Structural Information

Molecular Formula

C₉H₁₂BBrO₃

SMILES

B(C1=CC(=CC(=C1)Br)OCCC)(O)O

InChI

InChI=1S/C9H12BBrO3/c1-2-3-14-9-5-7(10(12)13)4-8(11)6-9/h4-6,12-13H,2-3H2,1H3

InChIKey

OHFYAFQVSGUNME-UHFFFAOYSA-N

Compound name

(3-bromo-5-propoxyphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 258.0063 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]+	259.01358	147.8
[M+Na]+	280.99552	158.2
[M-H]-	256.99902	151.6
[M+NH4]+	276.04012	167.2
[M+K]+	296.96946	147.3
[M+H-H2O]+	241.00356	147.8
[M+HCOO]-	303.00450	166.2
[M+CH3COO]-	317.02015	188.0
[M+Na-2H]-	278.98097	152.9
[M]+	258.00575	167.0
[M]-	258.00685	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe