CID 7023411

3-cyano-1,2,4-triazole

Structural Information

Molecular Formula
C3H2N4
SMILES
C1=NNC(=N1)C#N
InChI
InChI=1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7)
InChIKey
GUQHFZFTGHNVDG-UHFFFAOYSA-N
Compound name
1H-1,2,4-triazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

462
Patents

94.02795 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.035226 118.2
[M+Na]+ 117.01717 129.2
[M+NH4]+ 112.06177 122.2
[M+K]+ 132.99111 122.8
[M-H]- 93.020674 110.3
[M+Na-2H]- 115.00262 121.8
[M]+ 94.027401 116.4
[M]- 94.028499 116.4
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