CID 135488218

159326-71-3

Structural Information

Molecular Formula
C6H5N3O
SMILES
C1=CN2C(=C1)C(=O)NC=N2
InChI
InChI=1S/C6H5N3O/c10-6-5-2-1-3-9(5)8-4-7-6/h1-4H,(H,7,8,10)
InChIKey
VYEHSYWBLDTUHX-UHFFFAOYSA-N
Compound name
3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

211
Patents

135.04326 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.05054 122.4
[M+Na]+ 158.03248 136.6
[M+NH4]+ 153.07708 130.5
[M+K]+ 174.00642 132.4
[M-H]- 134.03598 122.5
[M+Na-2H]- 156.01793 129.7
[M]+ 135.04271 124.3
[M]- 135.04381 124.3
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