CID 135456618

1198-99-8

Structural Information

Molecular Formula
C7H5N3O2
SMILES
C1=CC(=CN=C1)C2=NOC(=O)N2
InChI
InChI=1S/C7H5N3O2/c11-7-9-6(10-12-7)5-2-1-3-8-4-5/h1-4H,(H,9,10,11)
InChIKey
XSSFIDOWUWMEBD-UHFFFAOYSA-N
Compound name
3-pyridin-3-yl-4H-1,2,4-oxadiazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

163.03818 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.045456 128.7
[M+Na]+ 186.027398 139.1
[M-H]- 162.030904 131.4
[M+NH4]+ 181.072003 144.9
[M+K]+ 202.001338 137.1
[M+H-H2O]+ 146.035440 120.6
[M+HCOO]- 208.036381 150.3
[M+CH3COO]- 222.052031 142.5
[M+Na-2H]- 184.012846 137.1
[M]+ 163.03763142 128.8
[M]- 163.03872858 128.8
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