CID 65758

Pifexole

Structural Information

Molecular Formula
C13H8ClN3O
SMILES
C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC=NC=C3)Cl
InChI
InChI=1S/C13H8ClN3O/c14-11-4-2-1-3-10(11)13-16-12(17-18-13)9-5-7-15-8-6-9/h1-8H
InChIKey
YXVGPSQAIBDQJD-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

88
Patents

257.03558 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.042856 154.2
[M+Na]+ 280.024798 165.2
[M-H]- 256.028304 160.9
[M+NH4]+ 275.069403 167.9
[M+K]+ 295.998738 160.3
[M+H-H2O]+ 240.032840 144.3
[M+HCOO]- 302.033781 171.3
[M+CH3COO]- 316.049431 166.9
[M+Na-2H]- 278.010246 160.6
[M]+ 257.03503142 157.3
[M]- 257.03612858 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe