CID 43147999

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

Structural Information

Molecular Formula
C9H5Cl2N3O3
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])C2=NN=C(O2)CCl
InChI
InChI=1S/C9H5Cl2N3O3/c10-4-8-12-13-9(17-8)6-2-1-5(11)3-7(6)14(15)16/h1-3H,4H2
InChIKey
KKMRQTLKPLRCJD-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.9708 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97808 155.8
[M+Na]+ 295.96002 165.5
[M-H]- 271.96352 160.1
[M+NH4]+ 291.00462 170.0
[M+K]+ 311.93396 158.0
[M+H-H2O]+ 255.96806 153.2
[M+HCOO]- 317.96900 169.9
[M+CH3COO]- 331.98465 187.8
[M+Na-2H]- 293.94547 162.1
[M]+ 272.97025 159.3
[M]- 272.97135 159.3
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.