CID 114859

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

Structural Information

Molecular Formula
C14H10N6O9
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=[N+](C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C)[O-]
InChI
InChI=1S/C14H10N6O9/c1-7-11(3-9(17(22)23)5-13(7)19(26)27)15-16(21)12-4-10(18(24)25)6-14(8(12)2)20(28)29/h3-6H,1-2H3
InChIKey
CSQSPVBKKCHHDS-UHFFFAOYSA-N
Compound name
(2-methyl-3,5-dinitrophenyl)-(2-methyl-3,5-dinitrophenyl)imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.05093 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.058206 209.1
[M+Na]+ 429.040148 209.8
[M-H]- 405.043654 209.1
[M+NH4]+ 424.084753 209.9
[M+K]+ 445.014088 211.1
[M+H-H2O]+ 389.048190 209.7
[M+HCOO]- 451.049131 211.6
[M+CH3COO]- 465.064781 208.0
[M+Na-2H]- 427.025596 214.1
[M]+ 406.05038142 209.9
[M]- 406.05147858 209.9
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

No patent data available for this compound.