CID 135415580

939-08-2

Structural Information

Molecular Formula
C7H6N4O
SMILES
C1=CN=CC=C1C2=NNC(=O)N2
InChI
InChI=1S/C7H6N4O/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12)
InChIKey
UKPXYDJSESBHPR-UHFFFAOYSA-N
Compound name
3-pyridin-4-yl-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

162.05415 Da
Monoisotopic Mass

-0.2
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

No literature data available for this compound.

Patent stripe

patents stripe