CID 135454647

[1,2,4]triazolo[1,5-a][1,3,5]triazin-7(6h)-one

Structural Information

Molecular Formula
C4H3N5O
SMILES
C1=NC2=NC=NN2C(=O)N1
InChI
InChI=1S/C4H3N5O/c10-4-7-1-5-3-6-2-8-9(3)4/h1-2H,(H,5,6,7,8,10)
InChIKey
HCUNYVTVKYSWBY-UHFFFAOYSA-N
Compound name
6H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

137.03375 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.04103 123.0
[M+Na]+ 160.02297 135.9
[M-H]- 136.02647 120.7
[M+NH4]+ 155.06757 140.3
[M+K]+ 175.99691 132.5
[M+H-H2O]+ 120.03101 114.7
[M+HCOO]- 182.03195 143.4
[M+CH3COO]- 196.04760 136.7
[M+Na-2H]- 158.00842 133.7
[M]+ 137.03320 123.9
[M]- 137.03430 123.9
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