CID 136063976

3-(pyridin-2-yl)-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C7H6N4O
SMILES
C1=CC=NC(=C1)C2=NNC(=O)N2
InChI
InChI=1S/C7H6N4O/c12-7-9-6(10-11-7)5-3-1-2-4-8-5/h1-4H,(H2,9,10,11,12)
InChIKey
DVWNVWACWAWYOX-UHFFFAOYSA-N
Compound name
3-pyridin-2-yl-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

162.05415 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.061426 131.4
[M+Na]+ 185.043368 141.4
[M-H]- 161.046874 130.8
[M+NH4]+ 180.087973 146.9
[M+K]+ 201.017308 136.8
[M+H-H2O]+ 145.051410 122.7
[M+HCOO]- 207.052351 150.9
[M+CH3COO]- 221.068001 143.7
[M+Na-2H]- 183.028816 138.7
[M]+ 162.05360142 128.2
[M]- 162.05469858 128.2
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