CID 382097

Nsc669456

Structural Information

Molecular Formula
C12H5N7O7
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2N=C3C=CC4=[N+](ON=C4C3=[N+]2[O-])[O-]
InChI
InChI=1S/C12H5N7O7/c20-16-12-7(2-4-9-11(12)14-26-19(9)25)13-15(16)8-3-1-6(17(21)22)5-10(8)18(23)24/h1-5H
InChIKey
SSTNXBWNABSLGO-UHFFFAOYSA-N
Compound name
7-(2,4-dinitrophenyl)-3,8-dioxidotriazolo[4,5-g][2,1,3]benzoxadiazole-3,8-diium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.02505 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03233 187.2
[M+Na]+ 382.01427 192.1
[M-H]- 358.01777 190.6
[M+NH4]+ 377.05887 191.2
[M+K]+ 397.98821 173.5
[M+H-H2O]+ 342.02231 192.1
[M+HCOO]- 404.02325 203.0
[M+CH3COO]- 418.03890 191.8
[M+Na-2H]- 379.99972 201.9
[M]+ 359.02450 182.2
[M]- 359.02560 182.2
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.