CID 277116

5076-50-6

Structural Information

Molecular Formula
C12H9N5O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NN=NC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H9N5O4/c18-16(19)11-5-1-3-9(7-11)13-15-14-10-4-2-6-12(8-10)17(20)21/h1-8H,(H,13,14)
InChIKey
QFVCXCJCBCTQAP-UHFFFAOYSA-N
Compound name
3-nitro-N-[(3-nitrophenyl)diazenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

287.06546 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07274 157.8
[M+Na]+ 310.05468 161.5
[M-H]- 286.05818 166.6
[M+NH4]+ 305.09928 170.6
[M+K]+ 326.02862 151.8
[M+H-H2O]+ 270.06272 157.0
[M+HCOO]- 332.06366 189.3
[M+CH3COO]- 346.07931 200.1
[M+Na-2H]- 308.04013 169.5
[M]+ 287.06491 154.6
[M]- 287.06601 154.6
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

No patent data available for this compound.