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]+ 186.066186 135.6
[M+Na]+ 208.048128 146.5
[M-H]- 184.051634 138.5
[M+NH4]+ 203.092733 150.7
[M+K]+ 224.022068 143.4
[M+H-H2O]+ 168.056170 120.2
[M+HCOO]- 230.057111 154.7
[M+CH3COO]- 244.072761 147.6
[M+Na-2H]- 206.033576 142.4
[M]+ 185.05836142 131.7
[M]- 185.05945858 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.