CID 12728443

5-chloro-3-phenyl-1,2,4-oxadiazole

Structural Information

Molecular Formula

C₈H₅ClN₂O

SMILES

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

InChI

InChI=1S/C8H5ClN2O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H

InChIKey

MOJYPXFSJLVCRN-UHFFFAOYSA-N

Compound name

5-chloro-3-phenyl-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 103
Patents: 180.00903 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]+	181.01631	132.5
[M+Na]+	202.99825	148.3
[M+NH4]+	198.04285	141.7
[M+K]+	218.97219	142.9
[M-H]-	179.00175	136.9
[M+Na-2H]-	200.98370	141.9
[M]+	180.00848	136.4
[M]-	180.00958	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe