CID 11313483

3-iodophenylboronic acid pinacol ester

Structural Information

Molecular Formula

C₁₂H₁₆BIO₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)I

InChI

InChI=1S/C12H16BIO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,1-4H3

InChIKey

HSHFNMSHDHAHDN-UHFFFAOYSA-N

Compound name

2-(3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 330.0288 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]+	331.03608	153.5
[M+Na]+	353.01802	156.1
[M-H]-	329.02152	155.0
[M+NH4]+	348.06262	170.5
[M+K]+	368.99196	161.9
[M+H-H2O]+	313.02606	145.7
[M+HCOO]-	375.02700	169.6
[M+CH3COO]-	389.04265	196.8
[M+Na-2H]-	351.00347	147.8
[M]+	330.02825	153.5
[M]-	330.02935	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe