CID 5084102

Pyren-1-ylboronic acid

Structural Information

Molecular Formula

C₁₆H₁₁BO₂

SMILES

B(C1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)(O)O

InChI

InChI=1S/C16H11BO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,18-19H

InChIKey

MWEKPLLMFXIZOC-UHFFFAOYSA-N

Compound name

pyren-1-ylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1427
Patents: 246.0852 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]+	247.09248	151.7
[M+Na]+	269.07442	160.9
[M-H]-	245.07792	154.7
[M+NH4]+	264.11902	171.3
[M+K]+	285.04836	155.4
[M+H-H2O]+	229.08246	145.0
[M+HCOO]-	291.08340	169.3
[M+CH3COO]-	305.09905	163.8
[M+Na-2H]-	267.05987	161.8
[M]+	246.08465	153.9
[M]-	246.08575	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe