CID 87533

18264-71-6

Structural Information

Molecular Formula
C12H9N3O4
SMILES
C1=CC=C(C(=C1)NC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O4/c16-14(17)11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15(18)19/h1-8,13H
InChIKey
RENCFAVKFWOLJJ-UHFFFAOYSA-N
Compound name
2-nitro-N-(2-nitrophenyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

310
Patents

259.0593 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06658 154.1
[M+Na]+ 282.04852 158.7
[M-H]- 258.05202 160.6
[M+NH4]+ 277.09312 167.7
[M+K]+ 298.02246 147.9
[M+H-H2O]+ 242.05656 154.8
[M+HCOO]- 304.05750 181.0
[M+CH3COO]- 318.07315 187.0
[M+Na-2H]- 280.03397 163.8
[M]+ 259.05875 149.8
[M]- 259.05985 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