CID 108119

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
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]+ 407.05821 209.1
[M+Na]+ 429.04015 209.8
[M-H]- 405.04365 209.1
[M+NH4]+ 424.08475 209.9
[M+K]+ 445.01409 211.1
[M+H-H2O]+ 389.04819 209.7
[M+HCOO]- 451.04913 211.6
[M+CH3COO]- 465.06478 208.0
[M+Na-2H]- 427.02560 214.1
[M]+ 406.05038 209.9
[M]- 406.05148 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.