CID 11846121

Schembl500365

Structural Information

Molecular Formula

C₁₄H₁₂BFO

SMILES

B1(C2=C(CCO1)C=C(C=C2)F)C3=CC=CC=C3

InChI

InChI=1S/C14H12BFO/c16-13-6-7-14-11(10-13)8-9-17-15(14)12-4-2-1-3-5-12/h1-7,10H,8-9H2

InChIKey

IUJMYOIVZXJKRJ-UHFFFAOYSA-N

Compound name

6-fluoro-1-phenyl-3,4-dihydro-2,1-benzoxaborinine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 226.09653 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]+	227.10381	146.2
[M+Na]+	249.08575	154.0
[M-H]-	225.08925	152.9
[M+NH4]+	244.13035	163.9
[M+K]+	265.05969	150.7
[M+H-H2O]+	209.09379	137.9
[M+HCOO]-	271.09473	165.6
[M+CH3COO]-	285.11038	158.9
[M+Na-2H]-	247.07120	153.8
[M]+	226.09598	143.1
[M]-	226.09708	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe