CID 4100860

4-butylphenylboronic acid

Structural Information

Molecular Formula

C₁₀H₁₅BO₂

SMILES

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

InChI

InChI=1S/C10H15BO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8,12-13H,2-4H2,1H3

InChIKey

UGZUUTHZEATQAM-UHFFFAOYSA-N

Compound name

(4-butylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 800
Patents: 178.11652 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]+	179.12380	138.9
[M+Na]+	201.10574	145.3
[M-H]-	177.10924	139.7
[M+NH4]+	196.15034	157.9
[M+K]+	217.07968	142.7
[M+H-H2O]+	161.11378	133.6
[M+HCOO]-	223.11472	159.4
[M+CH3COO]-	237.13037	177.5
[M+Na-2H]-	199.09119	143.3
[M]+	178.11597	138.4
[M]-	178.11707	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe