CID 16217697

3-bromo-2-(2'-chlorobenzyloxy)-5-methylphenylboronic acid

Structural Information

Molecular Formula

C₁₄H₁₃BBrClO₃

SMILES

B(C1=CC(=CC(=C1OCC2=CC=CC=C2Cl)Br)C)(O)O

InChI

InChI=1S/C14H13BBrClO3/c1-9-6-11(15(18)19)14(12(16)7-9)20-8-10-4-2-3-5-13(10)17/h2-7,18-19H,8H2,1H3

InChIKey

VJOGFKWLTLTDCH-UHFFFAOYSA-N

Compound name

[3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 353.98297 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]+	354.990246	167.6
[M+Na]+	376.972188	179.6
[M-H]-	352.975694	174.7
[M+NH4]+	372.016793	184.4
[M+K]+	392.946128	166.1
[M+H-H2O]+	336.980230	167.7
[M+HCOO]-	398.981171	181.5
[M+CH3COO]-	412.996821	203.8
[M+Na-2H]-	374.957636	171.0
[M]+	353.98242142	189.1
[M]-	353.98351858	189.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe