CID 16217900

214360-45-9

Structural Information

Molecular Formula

C₁₂H₁₄BNO₂

SMILES

B1(OCC(CO1)(C)C)C2=CC(=CC=C2)C#N

InChI

InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-5-3-4-10(6-11)7-14/h3-6H,8-9H2,1-2H3

InChIKey

RTYUBKQTFNAFQC-UHFFFAOYSA-N

Compound name

3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 215.11176 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]+	216.11904	147.9
[M+Na]+	238.10098	161.0
[M+NH4]+	233.14558	154.5
[M+K]+	254.07492	150.0
[M-H]-	214.10448	146.9
[M+Na-2H]-	236.08643	153.3
[M]+	215.11121	149.0
[M]-	215.11231	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe