CID 98806

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

Structural Information

Molecular Formula
C9H8N2O
SMILES
CC1=NC(=NO1)C2=CC=CC=C2
InChI
InChI=1S/C9H8N2O/c1-7-10-9(11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
VRRLZUXQTZOCKJ-UHFFFAOYSA-N
Compound name
5-methyl-3-phenyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

467
Patents

160.06366 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 129.9
[M+Na]+ 183.052878 139.7
[M-H]- 159.056384 135.1
[M+NH4]+ 178.097483 148.5
[M+K]+ 199.026818 138.5
[M+H-H2O]+ 143.060920 122.3
[M+HCOO]- 205.061861 153.4
[M+CH3COO]- 219.077511 144.5
[M+Na-2H]- 181.038326 138.0
[M]+ 160.06311142 131.4
[M]- 160.06420858 131.4
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