CID 411776

3-(4-chlorophenyl)sydnone

Structural Information

Molecular Formula

C₈H₆ClN₂O₂

SMILES

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

InChI

InChI=1S/C8H5ClN2O2/c9-6-1-3-7(4-2-6)11-5-8(12)13-10-11/h1-5H/p+1

InChIKey

VUXSBVYENPHXGE-UHFFFAOYSA-O

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 197.01178 Da
Monoisotopic Mass: 2.6
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]+	198.01906	133.8
[M+Na]+	220.00100	151.0
[M+NH4]+	215.04560	143.0
[M+K]+	235.97494	147.2
[M-H]-	196.00450	138.8
[M+Na-2H]-	217.98645	142.8
[M]+	197.01123	138.3
[M]-	197.01233	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe