CID 46739570

942069-65-0

Structural Information

Molecular Formula

C₁₃H₁₅BClF₃O₂

SMILES

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

InChI

InChI=1S/C13H15BClF3O2/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(16,17)18)6-10(15)7-9/h5-7H,1-4H3

InChIKey

DSRHHGXMHRASQY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 306.08057 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]+	307.08785	157.8
[M+Na]+	329.06979	169.6
[M-H]-	305.07329	163.1
[M+NH4]+	324.11439	177.8
[M+K]+	345.04373	167.2
[M+H-H2O]+	289.07783	152.4
[M+HCOO]-	351.07877	169.7
[M+CH3COO]-	365.09442	201.8
[M+Na-2H]-	327.05524	162.5
[M]+	306.08002	159.4
[M]-	306.08112	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe