CID 135480523

185557-63-5

Structural Information

Molecular Formula

C₈H₅FN₂O₂

SMILES

C1=CC(=CC=C1C2=NOC(=O)N2)F

InChI

InChI=1S/C8H5FN2O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)

InChIKey

ZBECIGMDRLTGJI-UHFFFAOYSA-N

Compound name

3-(4-fluorophenyl)-4H-1,2,4-oxadiazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 180.03351 Da
Monoisotopic Mass: 1.5
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]+	181.040786	131.0
[M+Na]+	203.022728	142.0
[M-H]-	179.026234	134.0
[M+NH4]+	198.067333	148.2
[M+K]+	218.996668	139.4
[M+H-H2O]+	163.030770	123.0
[M+HCOO]-	225.031711	152.7
[M+CH3COO]-	239.047361	145.0
[M+Na-2H]-	201.008176	137.9
[M]+	180.03296142	130.4
[M]-	180.03405858	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe