CID 44755178

1010101-07-1

Structural Information

Molecular Formula

C₁₂H₁₇BClNO₂

SMILES

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

InChI

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

InChIKey

FQLRMOOIOJBHPS-UHFFFAOYSA-N

Compound name

2-chloro-3-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: 7
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]+	254.11136	149.4
[M+Na]+	276.09330	160.9
[M-H]-	252.09680	157.0
[M+NH4]+	271.13790	170.1
[M+K]+	292.06724	159.5
[M+H-H2O]+	236.10134	145.0
[M+HCOO]-	298.10228	164.8
[M+CH3COO]-	312.11793	193.5
[M+Na-2H]-	274.07875	154.8
[M]+	253.10353	154.8
[M]-	253.10463	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe