CID 86222902

2-(2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile

Structural Information

Molecular Formula

C₁₄H₁₇BClNO₂

SMILES

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

InChI

InChI=1S/C14H17BClNO2/c1-13(2)14(3,4)19-15(18-13)11-6-5-10(7-8-17)12(16)9-11/h5-6,9H,7H2,1-4H3

InChIKey

FZGGSFHILQIOHL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.1041 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]+	278.111376	155.0
[M+Na]+	300.093318	168.8
[M-H]-	276.096824	162.7
[M+NH4]+	295.137923	174.1
[M+K]+	316.067258	163.5
[M+H-H2O]+	260.101360	144.7
[M+HCOO]-	322.102301	168.6
[M+CH3COO]-	336.117951	208.4
[M+Na-2H]-	298.078766	159.7
[M]+	277.10355142	155.4
[M]-	277.10464858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.