CID 12728443

5-chloro-3-phenyl-1,2,4-oxadiazole

Structural Information

Molecular Formula
C8H5ClN2O
SMILES
C1=CC=C(C=C1)C2=NOC(=N2)Cl
InChI
InChI=1S/C8H5ClN2O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H
InChIKey
MOJYPXFSJLVCRN-UHFFFAOYSA-N
Compound name
5-chloro-3-phenyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

180.00903 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.016306 132.4
[M+Na]+ 202.998248 143.2
[M-H]- 179.001754 137.3
[M+NH4]+ 198.042853 150.9
[M+K]+ 218.972188 140.5
[M+H-H2O]+ 163.006290 125.0
[M+HCOO]- 225.007231 151.3
[M+CH3COO]- 239.022881 146.8
[M+Na-2H]- 200.983696 140.3
[M]+ 180.00848142 135.3
[M]- 180.00957858 135.3
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