CID 788667

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

Structural Information

Molecular Formula
C9H6ClN3O3
SMILES
C1=CC=C(C(=C1)C2=NN=C(O2)CCl)[N+](=O)[O-]
InChI
InChI=1S/C9H6ClN3O3/c10-5-8-11-12-9(16-8)6-3-1-2-4-7(6)13(14)15/h1-4H,5H2
InChIKey
CSPLDVZKIRDLDS-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.00977 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.01705 148.0
[M+Na]+ 261.99899 157.1
[M-H]- 238.00249 153.0
[M+NH4]+ 257.04359 163.1
[M+K]+ 277.97293 150.5
[M+H-H2O]+ 222.00703 144.9
[M+HCOO]- 284.00797 167.6
[M+CH3COO]- 298.02362 182.0
[M+Na-2H]- 259.98444 156.1
[M]+ 239.00922 150.2
[M]- 239.01032 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.