CID 3240920

1h,2h-pyrrolo[1,2-d][1,2,4]triazin-1-one

Structural Information

Molecular Formula
C6H5N3O
SMILES
C1=CN2C=NNC(=O)C2=C1
InChI
InChI=1S/C6H5N3O/c10-6-5-2-1-3-9(5)4-7-8-6/h1-4H,(H,8,10)
InChIKey
SVMRIWUVQVPFTQ-UHFFFAOYSA-N
Compound name
2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

171
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 121.6
[M+Na]+ 158.03248 133.7
[M-H]- 134.03598 121.8
[M+NH4]+ 153.07708 141.9
[M+K]+ 174.00642 130.3
[M+H-H2O]+ 118.04052 114.6
[M+HCOO]- 180.04146 144.3
[M+CH3COO]- 194.05711 136.2
[M+Na-2H]- 156.01793 131.7
[M]+ 135.04271 122.3
[M]- 135.04381 122.3
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