CID 3088268

117258-15-8

Structural Information

Molecular Formula
C8H8N4O
SMILES
CN1C(=NNC1=O)C2=CC=NC=C2
InChI
InChI=1S/C8H8N4O/c1-12-7(10-11-8(12)13)6-2-4-9-5-3-6/h2-5H,1H3,(H,11,13)
InChIKey
KTBUBABVOMZUEU-UHFFFAOYSA-N
Compound name
4-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

176.06981 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07709 135.5
[M+Na]+ 199.05903 146.5
[M-H]- 175.06253 136.5
[M+NH4]+ 194.10363 151.5
[M+K]+ 215.03297 142.5
[M+H-H2O]+ 159.06707 126.7
[M+HCOO]- 221.06801 156.2
[M+CH3COO]- 235.08366 148.5
[M+Na-2H]- 197.04448 142.0
[M]+ 176.06926 134.9
[M]- 176.07036 134.9
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