CID 16217476

4-ethoxy-2-methylphenylboronic acid

Structural Information

Molecular Formula

C₉H₁₃BO₃

SMILES

B(C1=C(C=C(C=C1)OCC)C)(O)O

InChI

InChI=1S/C9H13BO3/c1-3-13-8-4-5-9(10(11)12)7(2)6-8/h4-6,11-12H,3H2,1-2H3

InChIKey

MBEQXBKSJCOKJF-UHFFFAOYSA-N

Compound name

(4-ethoxy-2-methylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
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]+	181.103056	136.6
[M+Na]+	203.084998	144.3
[M-H]-	179.088504	138.0
[M+NH4]+	198.129603	155.8
[M+K]+	219.058938	142.6
[M+H-H2O]+	163.093040	131.5
[M+HCOO]-	225.093981	157.6
[M+CH3COO]-	239.109631	177.8
[M+Na-2H]-	201.070446	140.9
[M]+	180.09523142	137.6
[M]-	180.09632858	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe