CID 70851456

863868-19-3

Structural Information

Molecular Formula

C₁₃H₁₅BClNO₂

SMILES

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

InChI

InChI=1S/C13H15BClNO2/c1-12(2)13(3,4)18-14(17-12)11-7-10(15)6-5-9(11)8-16/h5-7H,1-4H3

InChIKey

GCMXNGTXQFEURI-UHFFFAOYSA-N

Compound name

4-chloro-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: 263.08844 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]+	264.09572	151.0
[M+Na]+	286.07766	165.2
[M-H]-	262.08116	158.8
[M+NH4]+	281.12226	170.6
[M+K]+	302.05160	160.1
[M+H-H2O]+	246.08570	140.8
[M+HCOO]-	308.08664	164.9
[M+CH3COO]-	322.10229	205.8
[M+Na-2H]-	284.06311	156.2
[M]+	263.08789	151.0
[M]-	263.08899	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe