CID 14577

1208-05-5

Structural Information

Molecular Formula

C₉H₅Cl₃N₂O

SMILES

C1=CC=C(C=C1)C2=NOC(=N2)C(Cl)(Cl)Cl

InChI

InChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6/h1-5H

InChIKey

DYLKAZGGQBPFEM-UHFFFAOYSA-N

Compound name

3-phenyl-5-(trichloromethyl)-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 261.94675 Da
Monoisotopic Mass: 3.6
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]+	262.95403	152.4
[M+Na]+	284.93597	163.0
[M-H]-	260.93947	155.3
[M+NH4]+	279.98057	167.9
[M+K]+	300.90991	158.4
[M+H-H2O]+	244.94401	145.3
[M+HCOO]-	306.94495	158.2
[M+CH3COO]-	320.96060	164.1
[M+Na-2H]-	282.92142	158.0
[M]+	261.94620	155.7
[M]-	261.94730	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe