CID 11845575

905710-57-8

Structural Information

Molecular Formula

C₁₃H₁₀BFO

SMILES

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

InChI

InChI=1S/C13H10BFO/c15-12-6-7-13-10(8-12)9-16-14(13)11-4-2-1-3-5-11/h1-8H,9H2

InChIKey

NTXUMJOYLDGHBR-UHFFFAOYSA-N

Compound name

5-fluoro-1-phenyl-3H-2,1-benzoxaborole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 95
Patents: 212.08087 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]+	213.08815	141.5
[M+Na]+	235.07009	150.8
[M-H]-	211.07359	148.8
[M+NH4]+	230.11469	161.9
[M+K]+	251.04403	147.6
[M+H-H2O]+	195.07813	134.5
[M+HCOO]-	257.07907	163.5
[M+CH3COO]-	271.09472	155.5
[M+Na-2H]-	233.05554	147.9
[M]+	212.08032	140.5
[M]-	212.08142	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe