CID 9542990

2,4',6,6'-tetranitro-4,2'-azoxytoluene

Structural Information

Molecular Formula
C14H11N6O9
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])N[N+](=O)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C14H11N6O9/c1-7-11(5-10(17(22)23)6-14(7)20(28)29)16(21)15-9-3-12(18(24)25)8(2)13(4-9)19(26)27/h3-6H,1-2H3,(H,15,21)/q+1
InChIKey
KKOUGGBVWNPWCF-UHFFFAOYSA-N
Compound name
(4-methyl-3,5-dinitroanilino)-(2-methyl-3,5-dinitrophenyl)-oxoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.05875 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.066026 207.6
[M+Na]+ 430.047968 208.3
[M-H]- 406.051474 207.6
[M+NH4]+ 425.092573 208.4
[M+K]+ 446.021908 209.7
[M+H-H2O]+ 390.056010 208.2
[M+HCOO]- 452.056951 210.2
[M+CH3COO]- 466.072601 206.5
[M+Na-2H]- 428.033416 212.8
[M]+ 407.05820142 208.5
[M]- 407.05929858 208.5
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

No patent data available for this compound.