CID 46739086

1072945-04-0

Structural Information

Molecular Formula

C₁₃H₁₈BClO₂

SMILES

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

InChI

InChI=1S/C13H18BClO2/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

BCRBYHCRLQCNNV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 252.10884 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]+	253.11612	151.3
[M+Na]+	275.09806	161.5
[M-H]-	251.10156	159.9
[M+NH4]+	270.14266	173.1
[M+K]+	291.07200	159.8
[M+H-H2O]+	235.10610	147.6
[M+HCOO]-	297.10704	167.7
[M+CH3COO]-	311.12269	192.6
[M+Na-2H]-	273.08351	156.9
[M]+	252.10829	156.2
[M]-	252.10939	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe