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]+ 246.983576 145.7
[M+Na]+ 268.965518 158.2
[M-H]- 244.969024 148.9
[M+NH4]+ 264.010123 162.4
[M+K]+ 284.939458 153.3
[M+H-H2O]+ 228.973560 137.8
[M+HCOO]- 290.974501 157.9
[M+CH3COO]- 304.990151 158.9
[M+Na-2H]- 266.950966 150.2
[M]+ 245.97575142 149.7
[M]- 245.97684858 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.