CID 49761747

3-ethyl-4-formylphenylboronic acid

Structural Information

Molecular Formula

C₉H₁₁BO₃

SMILES

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

InChI

InChI=1S/C9H11BO3/c1-2-7-5-9(10(12)13)4-3-8(7)6-11/h3-6,12-13H,2H2,1H3

InChIKey

CUHGCQVNNDUJCQ-UHFFFAOYSA-N

Compound name

(3-ethyl-4-formylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 178.08012 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]+	179.087396	135.2
[M+Na]+	201.069338	143.2
[M-H]-	177.072844	136.6
[M+NH4]+	196.113943	154.3
[M+K]+	217.043278	140.9
[M+H-H2O]+	161.077380	130.1
[M+HCOO]-	223.078321	156.4
[M+CH3COO]-	237.093971	176.9
[M+Na-2H]-	199.054786	139.5
[M]+	178.07957142	135.5
[M]-	178.08066858	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe