CID 386150

Nsc677782

Structural Information

Molecular Formula
C8H8N4O
SMILES
CC1=NNC(=O)N1C2=CN=CC=C2
InChI
InChI=1S/C8H8N4O/c1-6-10-11-8(13)12(6)7-3-2-4-9-5-7/h2-5H,1H3,(H,11,13)
InChIKey
OFJYEVPNPKDNFI-UHFFFAOYSA-N
Compound name
3-methyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

176.06981 Da
Monoisotopic Mass

-0.1
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

No literature data available for this compound.

Patent stripe

patents stripe