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]+ 408.06603 207.6
[M+Na]+ 430.04797 208.3
[M-H]- 406.05147 207.6
[M+NH4]+ 425.09257 208.4
[M+K]+ 446.02191 209.7
[M+H-H2O]+ 390.05601 208.2
[M+HCOO]- 452.05695 210.2
[M+CH3COO]- 466.07260 206.5
[M+Na-2H]- 428.03342 212.8
[M]+ 407.05820 208.5
[M]- 407.05930 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.