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: 193
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	129.9
[M+Na]+	186.03997	139.7
[M-H]-	162.04347	134.3
[M+NH4]+	181.08457	147.3
[M+K]+	202.01391	132.3
[M+H-H2O]+	146.04801	125.4
[M+HCOO]-	208.04895	152.4
[M+CH3COO]-	222.06460	164.3
[M+Na-2H]-	184.02542	140.6
[M]+	163.05020	128.7
[M]-	163.05130	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe