CID 395773

Nsc700592

Structural Information

Molecular Formula

C₁₄H₉F₂NO₂

SMILES

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

InChI

InChI=1S/C14H9F2NO2/c15-14(16,19-10-6-2-1-3-7-10)13-17-11-8-4-5-9-12(11)18-13/h1-9H

InChIKey

DDKCBSYNAWMODW-UHFFFAOYSA-N

Compound name

2-[difluoro(phenoxy)methyl]-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.06012 Da
Monoisotopic Mass: 4.0
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]+	262.06740	152.7
[M+Na]+	284.04934	163.2
[M-H]-	260.05284	157.8
[M+NH4]+	279.09394	169.4
[M+K]+	300.02328	160.1
[M+H-H2O]+	244.05738	143.7
[M+HCOO]-	306.05832	173.6
[M+CH3COO]-	320.07397	165.8
[M+Na-2H]-	282.03479	161.6
[M]+	261.05957	154.5
[M]-	261.06067	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.