CID 235381

1821-27-8

Structural Information

Molecular Formula
C12H9N3O4
SMILES
C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O4/c16-14(17)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)15(18)19/h1-8,13H
InChIKey
MTWHRQTUBOTQTE-UHFFFAOYSA-N
Compound name
4-nitro-N-(4-nitrophenyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

325
Patents

259.0593 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.066576 154.1
[M+Na]+ 282.048518 158.7
[M-H]- 258.052024 160.6
[M+NH4]+ 277.093123 167.7
[M+K]+ 298.022458 147.9
[M+H-H2O]+ 242.056560 154.8
[M+HCOO]- 304.057501 181.0
[M+CH3COO]- 318.073151 187.0
[M+Na-2H]- 280.033966 163.8
[M]+ 259.05875142 149.8
[M]- 259.05984858 149.8
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

patents stripe