CID 33679719

1017513-51-7

Structural Information

Molecular Formula

C₁₀H₅F₂NO₃

SMILES

C1=CC(=C(C=C1C2=CC(=NO2)C(=O)O)F)F

InChI

InChI=1S/C10H5F2NO3/c11-6-2-1-5(3-7(6)12)9-4-8(10(14)15)13-16-9/h1-4H,(H,14,15)

InChIKey

GUQAHOANQYNQHL-UHFFFAOYSA-N

Compound name

5-(3,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 225.02374 Da
Monoisotopic Mass: 2.1
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]+	226.031016	141.1
[M+Na]+	248.012958	151.7
[M-H]-	224.016464	144.4
[M+NH4]+	243.057563	157.9
[M+K]+	263.986898	149.5
[M+H-H2O]+	208.021000	132.9
[M+HCOO]-	270.021941	161.6
[M+CH3COO]-	284.037591	185.0
[M+Na-2H]-	245.998406	144.7
[M]+	225.02319142	140.8
[M]-	225.02428858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe