CID 56776652

885067-95-8

Structural Information

Molecular Formula

C₁₀H₁₂BNO₂

SMILES

B(C1=CC(=CC=C1)C(C)(C)C#N)(O)O

InChI

InChI=1S/C10H12BNO2/c1-10(2,7-12)8-4-3-5-9(6-8)11(13)14/h3-6,13-14H,1-2H3

InChIKey

WHBIOYORDBEGAI-UHFFFAOYSA-N

Compound name

[3-(2-cyanopropan-2-yl)phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 189.09612 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]+	190.10340	141.7
[M+Na]+	212.08534	152.2
[M+NH4]+	207.12994	145.6
[M+K]+	228.05928	144.8
[M-H]-	188.08884	134.8
[M+Na-2H]-	210.07079	144.5
[M]+	189.09557	140.3
[M]-	189.09667	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe