CID 123024

3-phenylsydnone

Structural Information

Molecular Formula

C₈H₇N₂O₂

SMILES

C1=CC=C(C=C1)[N+]2=CC(=O)ON2

InChI

InChI=1S/C8H6N2O2/c11-8-6-10(9-12-8)7-4-2-1-3-5-7/h1-6H/p+1

InChIKey

KQEVEDHJIGSXDK-UHFFFAOYSA-O

Compound name

3-phenyl-2H-oxadiazol-3-ium-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 16
References: 192
Patents: 163.05075 Da
Monoisotopic Mass: 1.9
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]+	164.05803	127.9
[M+Na]+	186.03997	144.0
[M+NH4]+	181.08457	136.9
[M+K]+	202.01391	140.9
[M-H]-	162.04347	132.9
[M+Na-2H]-	184.02542	137.1
[M]+	163.05020	131.9
[M]-	163.05130	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe