CID 78802

5128-28-9

Structural Information

Molecular Formula
C6H2N4O6
SMILES
C1=C(C=C(C2=NO[N+](=C21)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H2N4O6/c11-8(12)3-1-4(9(13)14)6-5(2-3)10(15)16-7-6/h1-2H
InChIKey
YHBBUAULQKLKMW-UHFFFAOYSA-N
Compound name
4,6-dinitro-1-oxido-2,1,3-benzoxadiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

64
Patents

225.99744 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.00472 147.5
[M+Na]+ 248.98666 155.2
[M-H]- 224.99016 150.3
[M+NH4]+ 244.03126 160.3
[M+K]+ 264.96060 142.1
[M+H-H2O]+ 208.99470 153.2
[M+HCOO]- 270.99564 170.2
[M+CH3COO]- 285.01129 171.2
[M+Na-2H]- 246.97211 161.7
[M]+ 225.99689 144.8
[M]- 225.99799 144.8
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