CID 3817586

3,5-dimethyl-4-methoxybenzeneboronic acid

Structural Information

Molecular Formula

C₉H₁₃BO₃

SMILES

B(C1=CC(=C(C(=C1)C)OC)C)(O)O

InChI

InChI=1S/C9H13BO3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5,11-12H,1-3H3

InChIKey

WZUCSPWZHRVOSD-UHFFFAOYSA-N

Compound name

(4-methoxy-3,5-dimethylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 390
Patents: 180.09578 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]+	181.10306	135.8
[M+Na]+	203.08500	144.5
[M-H]-	179.08850	137.6
[M+NH4]+	198.12960	155.3
[M+K]+	219.05894	142.8
[M+H-H2O]+	163.09304	131.0
[M+HCOO]-	225.09398	156.8
[M+CH3COO]-	239.10963	179.0
[M+Na-2H]-	201.07045	139.5
[M]+	180.09523	137.2
[M]-	180.09633	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe