CID 4070806

N1-(2-nitrobenzylidene)-5-nitro-1,2-phenylenediamine

Structural Information

Molecular Formula
C13H10N4O4
SMILES
C1=CC=C(C(=C1)C=NC2=C(C=CC(=C2)[N+](=O)[O-])N)[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O4/c14-11-6-5-10(16(18)19)7-12(11)15-8-9-3-1-2-4-13(9)17(20)21/h1-8H,14H2
InChIKey
TWARVKUEINMADQ-UHFFFAOYSA-N
Compound name
4-nitro-2-[(2-nitrophenyl)methylideneamino]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

286.0702 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07748 161.2
[M+Na]+ 309.05942 166.0
[M-H]- 285.06292 168.6
[M+NH4]+ 304.10402 174.0
[M+K]+ 325.03336 154.9
[M+H-H2O]+ 269.06746 161.2
[M+HCOO]- 331.06840 189.6
[M+CH3COO]- 345.08405 195.9
[M+Na-2H]- 307.04487 169.8
[M]+ 286.06965 156.8
[M]- 286.07075 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe