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]+ 163.06143 131.4
[M+Na]+ 185.04337 141.4
[M-H]- 161.04687 130.8
[M+NH4]+ 180.08797 146.9
[M+K]+ 201.01731 136.8
[M+H-H2O]+ 145.05141 122.7
[M+HCOO]- 207.05235 150.9
[M+CH3COO]- 221.06800 143.7
[M+Na-2H]- 183.02882 138.7
[M]+ 162.05360 128.2
[M]- 162.05470 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