CID 519640

2,2',4,4',6,6'-hexanitroazobenzene

Structural Information

Molecular Formula
C12H4N8O12
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N=NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H4N8O12/c21-15(22)5-1-7(17(25)26)11(8(2-5)18(27)28)13-14-12-9(19(29)30)3-6(16(23)24)4-10(12)20(31)32/h1-4H
InChIKey
PSDIVOYKWCKHLG-UHFFFAOYSA-N
Compound name
bis(2,4,6-trinitrophenyl)diazene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

26
Patents

451.99487 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.00215 214.8
[M+Na]+ 474.98409 215.4
[M-H]- 450.98759 214.9
[M+NH4]+ 470.02869 215.5
[M+K]+ 490.95803 216.5
[M+H-H2O]+ 434.99213 215.4
[M+HCOO]- 496.99307 217.0
[M+CH3COO]- 511.00872 213.8
[M+Na-2H]- 472.96954 219.2
[M]+ 451.99432 215.6
[M]- 451.99542 215.6
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