CID 360353

Nsc622411

Structural Information

Molecular Formula
C5H4N6O2
SMILES
C1=NC2=NN=CN2N=C1C[N+](=O)[O-]
InChI
InChI=1S/C5H4N6O2/c12-11(13)2-4-1-6-5-8-7-3-10(5)9-4/h1,3H,2H2
InChIKey
WGJVRRDYUFUJAP-UHFFFAOYSA-N
Compound name
6-(nitromethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.03957 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04685 130.5
[M+Na]+ 203.02879 141.4
[M-H]- 179.03229 129.8
[M+NH4]+ 198.07339 145.8
[M+K]+ 219.00273 135.1
[M+H-H2O]+ 163.03683 126.0
[M+HCOO]- 225.03777 152.9
[M+CH3COO]- 239.05342 173.6
[M+Na-2H]- 201.01424 143.7
[M]+ 180.03902 131.2
[M]- 180.04012 131.2
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.