CID 787278

52596-95-9

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂O

SMILES

CC1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H11ClN2O/c1-10-2-4-11(5-3-10)14-17-18-15(19-14)12-6-8-13(16)9-7-12/h2-9H,1H3

InChIKey

PKOGFGUFEGZNBO-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-5-(4-methylphenyl)-1,3,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 270.056 Da
Monoisotopic Mass: 4.1
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]+	271.063276	159.6
[M+Na]+	293.045218	170.8
[M-H]-	269.048724	167.9
[M+NH4]+	288.089823	174.6
[M+K]+	309.019158	165.6
[M+H-H2O]+	253.053260	150.7
[M+HCOO]-	315.054201	177.6
[M+CH3COO]-	329.069851	172.6
[M+Na-2H]-	291.030666	164.4
[M]+	270.05545142	163.4
[M]-	270.05654858	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe