CID 44755174

878194-94-6

Structural Information

Molecular Formula

C₁₂H₁₄BClN₂O₂

SMILES

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

InChI

InChI=1S/C12H14BClN2O2/c1-11(2)12(3,4)18-13(17-11)9-5-6-16-10(14)8(9)7-15/h5-6H,1-4H3

InChIKey

YYPZHORJYDCOSQ-UHFFFAOYSA-N

Compound name

2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 264.08368 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]+	265.09096	148.6
[M+Na]+	287.07290	162.6
[M-H]-	263.07640	154.8
[M+NH4]+	282.11750	166.7
[M+K]+	303.04684	158.2
[M+H-H2O]+	247.08094	137.1
[M+HCOO]-	309.08188	161.4
[M+CH3COO]-	323.09753	205.4
[M+Na-2H]-	285.05835	154.0
[M]+	264.08313	148.5
[M]-	264.08423	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe