CID 106524126

4-((1,2,4-oxadiazol-5-yl)methyl)benzonitrile

Structural Information

Molecular Formula
C10H7N3O
SMILES
C1=CC(=CC=C1CC2=NC=NO2)C#N
InChI
InChI=1S/C10H7N3O/c11-6-9-3-1-8(2-4-9)5-10-12-7-13-14-10/h1-4,7H,5H2
InChIKey
JPAHEIUTQXGQNI-UHFFFAOYSA-N
Compound name
4-(1,2,4-oxadiazol-5-ylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.05891 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.06619 135.6
[M+Na]+ 208.04813 146.5
[M-H]- 184.05163 138.5
[M+NH4]+ 203.09273 150.7
[M+K]+ 224.02207 143.4
[M+H-H2O]+ 168.05617 120.2
[M+HCOO]- 230.05711 154.7
[M+CH3COO]- 244.07276 147.6
[M+Na-2H]- 206.03358 142.4
[M]+ 185.05836 131.7
[M]- 185.05946 131.7
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

No patent data available for this compound.