CID 91349

Tacot

Structural Information

Molecular Formula
C12H4N8O8
SMILES
C1=C(C=C(C2=C1N3N=C4C(=CC(=CC4=[N+]3[N-]2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H4N8O8/c21-17(22)5-1-7-11(9(3-5)19(25)26)13-16-8-2-6(18(23)24)4-10(20(27)28)12(8)14-15(7)16/h1-4H
InChIKey
MNUJHDPQSAMAAM-UHFFFAOYSA-N
Compound name
1,3,7,9-tetranitrobenzotriazolo[2,1-a]benzotriazol-5-ium-6-ide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

55
Patents

388.0152 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.02248 200.9
[M+Na]+ 411.00442 201.7
[M-H]- 387.00792 201.0
[M+NH4]+ 406.04902 201.8
[M+K]+ 426.97836 203.1
[M+H-H2O]+ 371.01246 201.7
[M+HCOO]- 433.01340 203.7
[M+CH3COO]- 447.02905 199.3
[M+Na-2H]- 408.98987 206.7
[M]+ 388.01465 201.9
[M]- 388.01575 201.9
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