CID 20116621

3-(5-amino-1,3,4-oxadiazol-2-yl)benzonitrile

Structural Information

Molecular Formula
C9H6N4O
SMILES
C1=CC(=CC(=C1)C2=NN=C(O2)N)C#N
InChI
InChI=1S/C9H6N4O/c10-5-6-2-1-3-7(4-6)8-12-13-9(11)14-8/h1-4H,(H2,11,13)
InChIKey
NBSLHZOUTRJQPP-UHFFFAOYSA-N
Compound name
3-(5-amino-1,3,4-oxadiazol-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

186.05415 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.06143 137.5
[M+Na]+ 209.04337 148.7
[M-H]- 185.04687 140.5
[M+NH4]+ 204.08797 152.3
[M+K]+ 225.01731 145.7
[M+H-H2O]+ 169.05141 122.2
[M+HCOO]- 231.05235 157.2
[M+CH3COO]- 245.06800 149.3
[M+Na-2H]- 207.02882 143.4
[M]+ 186.05360 132.1
[M]- 186.05470 132.1
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

No patent data available for this compound.