CID 67979439

1383985-18-9

Structural Information

Molecular Formula

C₁₂H₁₇BClNO₂

SMILES

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

InChI

InChI=1S/C12H17BClNO2/c1-8-10(14)6-9(7-15-8)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3

InChIKey

MGYIWQXXNQWRQD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 253.10408 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]+	254.111356	149.4
[M+Na]+	276.093298	160.9
[M-H]-	252.096804	157.0
[M+NH4]+	271.137903	170.1
[M+K]+	292.067238	159.5
[M+H-H2O]+	236.101340	145.0
[M+HCOO]-	298.102281	164.8
[M+CH3COO]-	312.117931	193.5
[M+Na-2H]-	274.078746	154.8
[M]+	253.10353142	154.8
[M]-	253.10462858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe