CID 43120206

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

Structural Information

Molecular Formula
C9H5Cl2FN2O
SMILES
C1=CC(=C(C=C1Cl)F)C2=NC(=NO2)CCl
InChI
InChI=1S/C9H5Cl2FN2O/c10-4-8-13-9(15-14-8)6-2-1-5(11)3-7(6)12/h1-3H,4H2
InChIKey
BHQPGUWKTUMWJH-UHFFFAOYSA-N
Compound name
5-(4-chloro-2-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.9763 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.98358 145.7
[M+Na]+ 268.96552 158.2
[M-H]- 244.96902 148.9
[M+NH4]+ 264.01012 162.4
[M+K]+ 284.93946 153.3
[M+H-H2O]+ 228.97356 137.8
[M+HCOO]- 290.97450 157.9
[M+CH3COO]- 304.99015 158.9
[M+Na-2H]- 266.95097 150.2
[M]+ 245.97575 149.7
[M]- 245.97685 149.7
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.