CID 14947440

5-benzyl-2,3-dihydro-1,3,4-oxadiazol-2-one

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

C1=CC=C(C=C1)CC2=NNC(=O)O2

InChI

InChI=1S/C9H8N2O2/c12-9-11-10-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

InChIKey

QSEALXFPOAYSEI-UHFFFAOYSA-N

Compound name

5-benzyl-3H-1,3,4-oxadiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 176.05858 Da
Monoisotopic Mass: 1.4
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]+	177.06586	134.6
[M+Na]+	199.04780	148.4
[M+NH4]+	194.09240	142.2
[M+K]+	215.02174	144.5
[M-H]-	175.05130	137.8
[M+Na-2H]-	197.03325	142.4
[M]+	176.05803	137.3
[M]-	176.05913	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe