CID 46738907

1072946-46-3

Structural Information

Molecular Formula

C₇H₉BFNO₂

SMILES

B(C1=C(C=CC(=C1)CN)F)(O)O

InChI

InChI=1S/C7H9BFNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H,4,10H2

InChIKey

XZOPDGPYVFMJLU-UHFFFAOYSA-N

Compound name

[5-(aminomethyl)-2-fluorophenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 71
Patents: 169.07103 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]+	170.07831	132.7
[M+Na]+	192.06025	142.6
[M+NH4]+	187.10485	139.5
[M+K]+	208.03419	138.4
[M-H]-	168.06375	132.4
[M+Na-2H]-	190.04570	137.2
[M]+	169.07048	133.6
[M]-	169.07158	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe