CID 11845577

Schembl500789

Structural Information

Molecular Formula

C₁₃H₉BF₂O

SMILES

B1(C2=C(CO1)C=C(C=C2)F)C3=CC(=CC=C3)F

InChI

InChI=1S/C13H9BF2O/c15-11-3-1-2-10(7-11)14-13-5-4-12(16)6-9(13)8-17-14/h1-7H,8H2

InChIKey

RRPNRSBLHVMWGM-UHFFFAOYSA-N

Compound name

5-fluoro-1-(3-fluorophenyl)-3H-2,1-benzoxaborole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 32
Patents: 230.07146 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]+	231.07874	144.6
[M+Na]+	253.06068	154.9
[M-H]-	229.06418	151.0
[M+NH4]+	248.10528	164.5
[M+K]+	269.03462	151.2
[M+H-H2O]+	213.06872	136.8
[M+HCOO]-	275.06966	165.6
[M+CH3COO]-	289.08531	158.4
[M+Na-2H]-	251.04613	149.8
[M]+	230.07091	143.0
[M]-	230.07201	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe