CID 757874

Smr000070081

Structural Information

Molecular Formula
C17H11N3O
SMILES
C1=CC=C2C(=C1)C=CC=C2C3=NC(=NO3)C4=CC=CC=N4
InChI
InChI=1S/C17H11N3O/c1-2-8-13-12(6-1)7-5-9-14(13)17-19-16(20-21-17)15-10-3-4-11-18-15/h1-11H
InChIKey
YGUDIHOQAIXIFH-UHFFFAOYSA-N
Compound name
5-naphthalen-1-yl-3-pyridin-2-yl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

43
Patents

273.0902 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.09748 160.7
[M+Na]+ 296.07942 171.7
[M-H]- 272.08292 168.7
[M+NH4]+ 291.12402 173.7
[M+K]+ 312.05336 166.4
[M+H-H2O]+ 256.08746 150.1
[M+HCOO]- 318.08840 182.3
[M+CH3COO]- 332.10405 173.2
[M+Na-2H]- 294.06487 169.2
[M]+ 273.08965 163.1
[M]- 273.09075 163.1
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