CID 3529602

172732-52-4

Structural Information

Molecular Formula

C₁₀H₁₀BNO₂

SMILES

B1(OCCCO1)C2=CC=CC=C2C#N

InChI

InChI=1S/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2

InChIKey

REQZFVYFYAZUMG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 184
Patents: 187.08046 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]+	188.08774	135.9
[M+Na]+	210.06968	144.9
[M-H]-	186.07318	142.0
[M+NH4]+	205.11428	151.0
[M+K]+	226.04362	143.0
[M+H-H2O]+	170.07772	122.7
[M+HCOO]-	232.07866	152.6
[M+CH3COO]-	246.09431	147.8
[M+Na-2H]-	208.05513	143.5
[M]+	187.07991	129.3
[M]-	187.08101	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe