CID 5278394

Schembl27952751

Structural Information

Molecular Formula

C₁₅H₁₁F₂NO

SMILES

C1=CC=C(C=C1)CC(C2=NC3=CC=CC=C3O2)(F)F

InChI

InChI=1S/C15H11F2NO/c16-15(17,10-11-6-2-1-3-7-11)14-18-12-8-4-5-9-13(12)19-14/h1-9H,10H2

InChIKey

PSPDPMWDNIWJIT-UHFFFAOYSA-N

Compound name

2-(1,1-difluoro-2-phenylethyl)-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 259.08087 Da
Monoisotopic Mass: 4.2
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]+	260.08815	154.2
[M+Na]+	282.07009	164.5
[M-H]-	258.07359	159.2
[M+NH4]+	277.11469	171.2
[M+K]+	298.04403	160.5
[M+H-H2O]+	242.07813	145.2
[M+HCOO]-	304.07907	174.6
[M+CH3COO]-	318.09472	167.1
[M+Na-2H]-	280.05554	162.5
[M]+	259.08032	155.0
[M]-	259.08142	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe