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

23
Patents

171.04326 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.050536 131.6
[M+Na]+ 194.032478 142.9
[M-H]- 170.035984 134.7
[M+NH4]+ 189.077083 147.2
[M+K]+ 210.006418 140.0
[M+H-H2O]+ 154.040520 116.4
[M+HCOO]- 216.041461 151.0
[M+CH3COO]- 230.057111 144.0
[M+Na-2H]- 192.017926 138.9
[M]+ 171.04271142 127.4
[M]- 171.04380858 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