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

literature stripe

Patent stripe

patents stripe