CID 236030

N,n'-bis-(2-nitro-phenyl)-methanediamine

Structural Information

Molecular Formula
C13H12N4O4
SMILES
C1=CC=C(C(=C1)NCNC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H12N4O4/c18-16(19)12-7-3-1-5-10(12)14-9-15-11-6-2-4-8-13(11)17(20)21/h1-8,14-15H,9H2
InChIKey
DUXFILQCDRVMQG-UHFFFAOYSA-N
Compound name
N,N'-bis(2-nitrophenyl)methanediamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

288.08585 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.093126 159.6
[M+Na]+ 311.075068 162.7
[M-H]- 287.078574 165.7
[M+NH4]+ 306.119673 171.6
[M+K]+ 327.049008 151.7
[M+H-H2O]+ 271.083110 159.6
[M+HCOO]- 333.084051 187.0
[M+CH3COO]- 347.099701 194.6
[M+Na-2H]- 309.060516 169.6
[M]+ 288.08530142 154.9
[M]- 288.08639858 154.9
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