CID 9556204

Nsc674331

Structural Information

Molecular Formula
C9H9N5O
SMILES
CC1=NNC(=O)N1/N=C/C2=CN=CC=C2
InChI
InChI=1S/C9H9N5O/c1-7-12-13-9(15)14(7)11-6-8-3-2-4-10-5-8/h2-6H,1H3,(H,13,15)/b11-6+
InChIKey
HWTFDIGCQCNHHO-IZZDOVSWSA-N
Compound name
3-methyl-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.0807 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.08798 142.5
[M+Na]+ 226.06992 152.9
[M-H]- 202.07342 144.8
[M+NH4]+ 221.11452 157.7
[M+K]+ 242.04386 148.8
[M+H-H2O]+ 186.07796 132.9
[M+HCOO]- 248.07890 165.6
[M+CH3COO]- 262.09455 185.0
[M+Na-2H]- 224.05537 149.5
[M]+ 203.08015 142.6
[M]- 203.08125 142.6
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

No patent data available for this compound.