CID 16119965

2-pyridineboronic acid n-phenyldiethanolamine ester

Structural Information

Molecular Formula

C₁₅H₁₇BN₂O₂

SMILES

B1(OCCN(CCO1)C2=CC=CC=C2)C3=CC=CC=N3

InChI

InChI=1S/C15H17BN2O2/c1-2-6-14(7-3-1)18-10-12-19-16(20-13-11-18)15-8-4-5-9-17-15/h1-9H,10-13H2

InChIKey

QDIQDVHNUYDVDD-UHFFFAOYSA-N

Compound name

6-phenyl-2-pyridin-2-yl-1,3,6,2-dioxazaborocane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 268.1383 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]+	269.145576	152.7
[M+Na]+	291.127518	156.6
[M-H]-	267.131024	156.0
[M+NH4]+	286.172123	157.4
[M+K]+	307.101458	156.9
[M+H-H2O]+	251.135560	147.2
[M+HCOO]-	313.136501	160.0
[M+CH3COO]-	327.152151	157.0
[M+Na-2H]-	289.112966	154.2
[M]+	268.13775142	151.2
[M]-	268.13884858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe