CID 93265

51787-75-8

Structural Information

Molecular Formula
C12H9N3O4
SMILES
C1=CC(=CC=C1C2=C(C=C(C=C2)[N+](=O)[O-])N)[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O4/c13-12-7-10(15(18)19)5-6-11(12)8-1-3-9(4-2-8)14(16)17/h1-7H,13H2
InChIKey
FRZPYFUNNLIMEC-UHFFFAOYSA-N
Compound name
5-nitro-2-(4-nitrophenyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

52
Patents

259.0593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.066576 154.5
[M+Na]+ 282.048518 160.1
[M-H]- 258.052024 160.9
[M+NH4]+ 277.093123 168.2
[M+K]+ 298.022458 148.9
[M+H-H2O]+ 242.056560 155.5
[M+HCOO]- 304.057501 180.8
[M+CH3COO]- 318.073151 187.3
[M+Na-2H]- 280.033966 162.7
[M]+ 259.05875142 149.7
[M]- 259.05984858 149.7
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