CID 16228375

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

Structural Information

Molecular Formula
C9H6Cl2N2O
SMILES
C1=CC=C(C(=C1)C2=NC(=NO2)CCl)Cl
InChI
InChI=1S/C9H6Cl2N2O/c10-5-8-12-9(14-13-8)6-3-1-2-4-7(6)11/h1-4H,5H2
InChIKey
RYRIXIFYINOGIR-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

227.98572 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.992996 144.0
[M+Na]+ 250.974938 155.5
[M-H]- 226.978444 148.2
[M+NH4]+ 246.019543 161.2
[M+K]+ 266.948878 151.2
[M+H-H2O]+ 210.982980 136.8
[M+HCOO]- 272.983921 157.2
[M+CH3COO]- 286.999571 157.4
[M+Na-2H]- 248.960386 149.7
[M]+ 227.98517142 148.5
[M]- 227.98626858 148.5
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