CID 20816364

710350-72-4

Structural Information

Molecular Formula

C₁₄H₁₈BClO₄

SMILES

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

InChI

InChI=1S/C14H18BClO4/c1-13(2)14(3,4)20-15(19-13)10-8-9(12(17)18-5)6-7-11(10)16/h6-8H,1-5H3

InChIKey

WDDNUAMATJHVNI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 296.09866 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]+	297.105936	159.1
[M+Na]+	319.087878	169.7
[M-H]-	295.091384	168.2
[M+NH4]+	314.132483	179.3
[M+K]+	335.061818	168.9
[M+H-H2O]+	279.095920	156.0
[M+HCOO]-	341.096861	174.9
[M+CH3COO]-	355.112511	200.5
[M+Na-2H]-	317.073326	163.1
[M]+	296.09811142	166.6
[M]-	296.09920858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe