CID 21672001

4-(1,3,4-oxadiazol-2-yl)benzonitrile

Structural Information

Molecular Formula
C9H5N3O
SMILES
C1=CC(=CC=C1C#N)C2=NN=CO2
InChI
InChI=1S/C9H5N3O/c10-5-7-1-3-8(4-2-7)9-12-11-6-13-9/h1-4,6H
InChIKey
UXAAKLFBYMIAOB-UHFFFAOYSA-N
Compound name
4-(1,3,4-oxadiazol-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

171.04326 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.05054 131.6
[M+Na]+ 194.03248 142.9
[M-H]- 170.03598 134.7
[M+NH4]+ 189.07708 147.2
[M+K]+ 210.00642 140.0
[M+H-H2O]+ 154.04052 116.4
[M+HCOO]- 216.04146 151.0
[M+CH3COO]- 230.05711 144.0
[M+Na-2H]- 192.01793 138.9
[M]+ 171.04271 127.4
[M]- 171.04381 127.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe