CID 224832

2571-09-7

Structural Information

Molecular Formula
C13H9N5O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H9N5O6/c19-16(20)10-3-1-2-9(6-10)8-14-15-12-5-4-11(17(21)22)7-13(12)18(23)24/h1-8,15H
InChIKey
KUCJIFOCYPORBJ-UHFFFAOYSA-N
Compound name
2,4-dinitro-N-[(3-nitrophenyl)methylideneamino]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0553 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06258 176.0
[M+Na]+ 354.04452 181.2
[M+NH4]+ 349.08912 184.2
[M+K]+ 370.01846 190.2
[M-H]- 330.04802 172.5
[M+Na-2H]- 352.02997 173.5
[M]+ 331.05475 177.7
[M]- 331.05585 177.7
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

No patent data available for this compound.