CID 382096

Nsc669455

Structural Information

Molecular Formula
C12H6N6O4
SMILES
C1=CC(=CC=C1N2N=C3C=CC4=[N+](ON=C4C3=N2)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H6N6O4/c19-17(20)8-3-1-7(2-4-8)16-13-9-5-6-10-12(11(9)14-16)15-22-18(10)21/h1-6H
InChIKey
UPAMUXWAWYUUJZ-UHFFFAOYSA-N
Compound name
7-(4-nitrophenyl)-3-oxidotriazolo[4,5-g][2,1,3]benzoxadiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

298.04504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05232 162.5
[M+Na]+ 321.03426 172.8
[M-H]- 297.03776 166.8
[M+NH4]+ 316.07886 172.5
[M+K]+ 337.00820 160.7
[M+H-H2O]+ 281.04230 161.4
[M+HCOO]- 343.04324 182.7
[M+CH3COO]- 357.05889 188.1
[M+Na-2H]- 319.01971 175.3
[M]+ 298.04449 163.3
[M]- 298.04559 163.3
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.