CID 10082520

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

227.98572 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.99300 144.0
[M+Na]+ 250.97494 155.5
[M-H]- 226.97844 148.2
[M+NH4]+ 246.01954 161.2
[M+K]+ 266.94888 151.2
[M+H-H2O]+ 210.98298 136.8
[M+HCOO]- 272.98392 157.2
[M+CH3COO]- 286.99957 157.4
[M+Na-2H]- 248.96039 149.7
[M]+ 227.98517 148.5
[M]- 227.98627 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