CID 53426670

863868-22-8

Structural Information

Molecular Formula

C₁₄H₁₈BNO₂

SMILES

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

InChI

InChI=1S/C14H18BNO2/c1-10-6-7-11(9-16)12(8-10)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3

InChIKey

WJDTUXBXJIUSRQ-UHFFFAOYSA-N

Compound name

4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 243.14307 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]+	244.15035	146.7
[M+Na]+	266.13229	159.3
[M+NH4]+	261.17689	154.1
[M+K]+	282.10623	149.2
[M-H]-	242.13579	145.0
[M+Na-2H]-	264.11774	152.4
[M]+	243.14252	147.6
[M]-	243.14362	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe