CID 60984259

5-chloro-3-(4-nitrophenyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C8H4ClN3O3
SMILES
C1=CC(=CC=C1C2=NOC(=N2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H4ClN3O3/c9-8-10-7(11-15-8)5-1-3-6(4-2-5)12(13)14/h1-4H
InChIKey
SKMDYDZRWCQKHI-UHFFFAOYSA-N
Compound name
5-chloro-3-(4-nitrophenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.99413 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.001406 143.1
[M+Na]+ 247.983348 152.6
[M-H]- 223.986854 148.3
[M+NH4]+ 243.027953 158.7
[M+K]+ 263.957288 146.2
[M+H-H2O]+ 207.991390 140.2
[M+HCOO]- 269.992331 163.0
[M+CH3COO]- 284.007981 179.0
[M+Na-2H]- 245.968796 151.8
[M]+ 224.99358142 145.0
[M]- 224.99467858 145.0
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

No patent data available for this compound.