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

3
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

patents stripe