CID 56776868

2096334-00-6

Structural Information

Molecular Formula

C₁₃H₁₇BBrFO₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2F)Br)C

InChI

InChI=1S/C13H17BBrFO2/c1-8-6-9(11(16)7-10(8)15)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3

InChIKey

KCPRDDSQYLXYGE-UHFFFAOYSA-N

Compound name

2-(4-bromo-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 314.0489 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]+	315.056176	158.7
[M+Na]+	337.038118	172.8
[M-H]-	313.041624	169.1
[M+NH4]+	332.082723	181.3
[M+K]+	353.012058	164.2
[M+H-H2O]+	297.046160	160.3
[M+HCOO]-	359.047101	176.5
[M+CH3COO]-	373.062751	203.0
[M+Na-2H]-	335.023566	164.1
[M]+	314.04835142	180.2
[M]-	314.04944858	180.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe