CID 3734506

138500-85-3

Structural Information

Molecular Formula

C₁₃H₁₈BBrO₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CBr

InChI

InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,9H2,1-4H3

InChIKey

CBUOGMOTDGNEAW-UHFFFAOYSA-N

Compound name

2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 993
Patents: 296.05832 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]+	297.06560	157.0
[M+Na]+	319.04754	169.4
[M-H]-	295.05104	168.0
[M+NH4]+	314.09214	179.8
[M+K]+	335.02148	161.2
[M+H-H2O]+	279.05558	159.0
[M+HCOO]-	341.05652	175.8
[M+CH3COO]-	355.07217	198.3
[M+Na-2H]-	317.03299	164.0
[M]+	296.05777	178.8
[M]-	296.05887	178.8

Literature stripe

literature stripe

Patent stripe

patents stripe