CID 198879

3-(4-methylphenyl)sydnone

Structural Information

Molecular Formula

C₉H₉N₂O₂

SMILES

CC1=CC=C(C=C1)[N+]2=CC(=O)ON2

InChI

InChI=1S/C9H8N2O2/c1-7-2-4-8(5-3-7)11-6-9(12)13-10-11/h2-6H,1H3/p+1

InChIKey

XIIZHMNSBLVHKS-UHFFFAOYSA-O

Compound name

3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 177.0664 Da
Monoisotopic Mass: 2.3
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]+	178.07368	134.6
[M+Na]+	200.05562	144.9
[M-H]-	176.05912	139.2
[M+NH4]+	195.10022	151.7
[M+K]+	216.02956	137.2
[M+H-H2O]+	160.06366	130.1
[M+HCOO]-	222.06460	156.7
[M+CH3COO]-	236.08025	168.4
[M+Na-2H]-	198.04107	144.0
[M]+	177.06585	134.1
[M]-	177.06695	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe