CID 4195533

870717-99-0

Structural Information

Molecular Formula

C₈H₁₀BBrO₃

SMILES

B(C1=CC(=CC(=C1OC)Br)C)(O)O

InChI

InChI=1S/C8H10BBrO3/c1-5-3-6(9(11)12)8(13-2)7(10)4-5/h3-4,11-12H,1-2H3

InChIKey

WHQCYDMSPACJBE-UHFFFAOYSA-N

Compound name

(3-bromo-2-methoxy-5-methylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 243.99065 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]+	244.99793	142.7
[M+Na]+	266.97987	145.5
[M+NH4]+	262.02447	146.7
[M+K]+	282.95381	146.9
[M-H]-	242.98337	142.0
[M+Na-2H]-	264.96532	144.7
[M]+	243.99010	141.6
[M]-	243.99120	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe