CID 4456490

4-propoxyphenylboronic acid

Structural Information

Molecular Formula

C₉H₁₃BO₃

SMILES

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

InChI

InChI=1S/C9H13BO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6,11-12H,2,7H2,1H3

InChIKey

SOKFEJKZYHYKSY-UHFFFAOYSA-N

Compound name

(4-propoxyphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 331
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	137.3
[M+Na]+	203.08500	144.0
[M-H]-	179.08850	138.3
[M+NH4]+	198.12960	156.1
[M+K]+	219.05894	142.3
[M+H-H2O]+	163.09304	131.9
[M+HCOO]-	225.09398	158.3
[M+CH3COO]-	239.10963	176.6
[M+Na-2H]-	201.07045	142.2
[M]+	180.09523	137.8
[M]-	180.09633	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe