CID 2812945

Maybridge3_002142

Structural Information

Molecular Formula

C₁₇H₁₆N₂O₂S

SMILES

COC1=CC=C(C=C1)SCCC2=NN=C(O2)C3=CC=CC=C3

InChI

InChI=1S/C17H16N2O2S/c1-20-14-7-9-15(10-8-14)22-12-11-16-18-19-17(21-16)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3

InChIKey

KMLLHYSYPRQBKG-UHFFFAOYSA-N

Compound name

2-[2-(4-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 312.09326 Da
Monoisotopic Mass: 3.9
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]+	313.100536	170.7
[M+Na]+	335.082478	180.1
[M-H]-	311.085984	179.1
[M+NH4]+	330.127083	183.7
[M+K]+	351.056418	176.0
[M+H-H2O]+	295.090520	161.8
[M+HCOO]-	357.091461	188.6
[M+CH3COO]-	371.107111	182.6
[M+Na-2H]-	333.067926	172.9
[M]+	312.09271142	176.4
[M]-	312.09380858	176.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.