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

602
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 112.1
[M+Na]+ 117.01717 122.5
[M-H]- 93.020674 109.8
[M+NH4]+ 112.06177 129.9
[M+K]+ 132.99111 121.0
[M+H-H2O]+ 77.025210 97.6
[M+HCOO]- 139.02615 130.0
[M+CH3COO]- 153.04180 124.4
[M+Na-2H]- 115.00262 119.9
[M]+ 94.027401 105.0
[M]- 94.028499 105.0
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.