CID 5083932

3-isopropoxybenzeneboronic acid

Structural Information

Molecular Formula

C₉H₁₃BO₃

SMILES

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

InChI

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

InChIKey

UKZVUHVNTYDSOP-UHFFFAOYSA-N

Compound name

(3-propan-2-yloxyphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 532
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	137.4
[M+Na]+	203.08500	143.9
[M-H]-	179.08850	138.5
[M+NH4]+	198.12960	156.2
[M+K]+	219.05894	142.7
[M+H-H2O]+	163.09304	132.1
[M+HCOO]-	225.09398	157.4
[M+CH3COO]-	239.10963	177.5
[M+Na-2H]-	201.07045	141.1
[M]+	180.09523	137.3
[M]-	180.09633	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe