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
1
Annotation Hits

0
References

0
Patents

210.00252 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.00980 136.9
[M+Na]+ 232.99174 145.7
[M-H]- 208.99524 140.9
[M+NH4]+ 228.03634 152.2
[M+K]+ 248.96568 137.3
[M+H-H2O]+ 192.99978 138.6
[M+HCOO]- 255.00072 162.3
[M+CH3COO]- 269.01637 173.8
[M+Na-2H]- 230.97719 150.9
[M]+ 210.00197 137.0
[M]- 210.00307 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

No patent data available for this compound.