CID 59276561

1214900-09-0

Structural Information

Molecular Formula

C₁₅H₂₀BNO₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CCC#N

InChI

InChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)13-9-5-7-12(11-13)8-6-10-17/h5,7,9,11H,6,8H2,1-4H3

InChIKey

IVNBWGAHDFQQGC-UHFFFAOYSA-N

Compound name

3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 257.15872 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]+	258.165996	153.0
[M+Na]+	280.147938	164.8
[M-H]-	256.151444	160.3
[M+NH4]+	275.192543	171.7
[M+K]+	296.121878	161.1
[M+H-H2O]+	240.155980	141.6
[M+HCOO]-	302.156921	170.4
[M+CH3COO]-	316.172571	206.7
[M+Na-2H]-	278.133386	158.2
[M]+	257.15817142	151.5
[M]-	257.15926858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe