CID 11845937

845302-19-4

Structural Information

Molecular Formula

C₁₂H₉BFNO

SMILES

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

InChI

InChI=1S/C12H9BFNO/c14-11-3-4-12-9(6-11)8-16-13(12)10-2-1-5-15-7-10/h1-7H,8H2

InChIKey

VSMBBUHKOYKSLI-UHFFFAOYSA-N

Compound name

3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 213.07613 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]+	214.08341	141.4
[M+Na]+	236.06535	151.0
[M-H]-	212.06885	147.4
[M+NH4]+	231.10995	160.3
[M+K]+	252.03929	147.9
[M+H-H2O]+	196.07339	133.3
[M+HCOO]-	258.07433	162.4
[M+CH3COO]-	272.08998	155.0
[M+Na-2H]-	234.05080	148.2
[M]+	213.07558	140.5
[M]-	213.07668	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe