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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.01906 136.6
[M+Na]+ 220.00100 147.7
[M-H]- 196.00450 140.8
[M+NH4]+ 215.04560 153.6
[M+K]+ 235.97494 138.6
[M+H-H2O]+ 180.00904 132.5
[M+HCOO]- 242.00998 154.1
[M+CH3COO]- 256.02563 169.3
[M+Na-2H]- 217.98645 145.8
[M]+ 197.01123 137.5
[M]- 197.01233 137.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe