CID 135436542

4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C2H3N3O
SMILES
C1=NNC(=O)N1
InChI
InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
InChIKey
LZTSCEYDCZBRCJ-UHFFFAOYSA-N
Compound name
1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

18
References

4140
Patents

85.02761 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.034886 111.4
[M+Na]+ 108.01683 121.2
[M-H]- 84.020334 108.7
[M+NH4]+ 103.06143 131.5
[M+K]+ 123.99077 119.2
[M+H-H2O]+ 68.024870 104.7
[M+HCOO]- 130.02581 132.4
[M+CH3COO]- 144.04146 154.5
[M+Na-2H]- 106.00228 119.7
[M]+ 85.027061 107.9
[M]- 85.028159 107.9
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