CID 11845943

Schembl500835

Structural Information

Molecular Formula

C₁₅H₁₂BFO

SMILES

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

InChI

InChI=1S/C15H12BFO/c17-14-6-7-15-13(10-14)11-18-16(15)9-8-12-4-2-1-3-5-12/h1-10H,11H2/b9-8+

InChIKey

JVKDERJDZYQFCV-CMDGGOBGSA-N

Compound name

5-fluoro-1-[(E)-2-phenylethenyl]-3H-2,1-benzoxaborole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 238.09653 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]+	239.10381	150.3
[M+Na]+	261.08575	159.1
[M-H]-	237.08925	157.3
[M+NH4]+	256.13035	169.6
[M+K]+	277.05969	154.8
[M+H-H2O]+	221.09379	142.9
[M+HCOO]-	283.09473	171.9
[M+CH3COO]-	297.11038	163.5
[M+Na-2H]-	259.07120	155.6
[M]+	238.09598	149.2
[M]-	238.09708	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe