CID 58452557

1310949-87-1

Structural Information

Molecular Formula

C₁₄H₁₈BF₃O₂

SMILES

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

InChI

InChI=1S/C14H18BF3O2/c1-12(2)13(3,4)20-15(19-12)11-7-5-10(6-8-11)9-14(16,17)18/h5-8H,9H2,1-4H3

InChIKey

BBCHOGMROQZLQC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 286.1352 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]+	287.142476	157.6
[M+Na]+	309.124418	167.4
[M-H]-	285.127924	162.4
[M+NH4]+	304.169023	177.2
[M+K]+	325.098358	166.7
[M+H-H2O]+	269.132460	151.2
[M+HCOO]-	331.133401	173.6
[M+CH3COO]-	345.149051	199.8
[M+Na-2H]-	307.109866	162.6
[M]+	286.13465142	157.0
[M]-	286.13574858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe