CID 19434578

1,2,4-oxadiazole-3-carbonitrile

Structural Information

Molecular Formula
C3HN3O
SMILES
C1=NC(=NO1)C#N
InChI
InChI=1S/C3HN3O/c4-1-3-5-2-7-6-3/h2H
InChIKey
SMAXOZPUQHHUCJ-UHFFFAOYSA-N
Compound name
1,2,4-oxadiazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

95.01196 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 96.019236 108.7
[M+Na]+ 118.00118 119.8
[M-H]- 94.004684 109.5
[M+NH4]+ 113.04578 127.3
[M+K]+ 133.97512 120.2
[M+H-H2O]+ 78.009220 94.8
[M+HCOO]- 140.01016 128.6
[M+CH3COO]- 154.02581 176.1
[M+Na-2H]- 115.98663 118.0
[M]+ 95.011411 104.7
[M]- 95.012509 104.7
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

patents stripe