CID 6882

5,7-dinitro-1,2,3-benzoxadiazole

Structural Information

Molecular Formula
C6H2N4O5
SMILES
C1=C(C=C(C2=C1N=NO2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H2N4O5/c11-9(12)3-1-4-6(15-8-7-4)5(2-3)10(13)14/h1-2H
InChIKey
IFYCOVMLDMKOHK-UHFFFAOYSA-N
Compound name
5,7-dinitro-1,2,3-benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

210.00252 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.009796 136.9
[M+Na]+ 232.991738 145.7
[M-H]- 208.995244 140.9
[M+NH4]+ 228.036343 152.2
[M+K]+ 248.965678 137.3
[M+H-H2O]+ 192.999780 138.6
[M+HCOO]- 255.000721 162.3
[M+CH3COO]- 269.016371 173.8
[M+Na-2H]- 230.977186 150.9
[M]+ 210.00197142 137.0
[M]- 210.00306858 137.0
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

patents stripe