CID 168833

28767-75-1

Structural Information

Molecular Formula
C8H10N4O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCN
InChI
InChI=1S/C8H10N4O4/c9-3-4-10-7-2-1-6(11(13)14)5-8(7)12(15)16/h1-2,5,10H,3-4,9H2
InChIKey
AIUKPEQJKQUQKZ-UHFFFAOYSA-N
Compound name
N'-(2,4-dinitrophenyl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

291
Patents

226.0702 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.077476 143.7
[M+Na]+ 249.059418 148.5
[M-H]- 225.062924 146.8
[M+NH4]+ 244.104023 158.6
[M+K]+ 265.033358 138.8
[M+H-H2O]+ 209.067460 145.6
[M+HCOO]- 271.068401 171.0
[M+CH3COO]- 285.084051 183.1
[M+Na-2H]- 247.044866 152.5
[M]+ 226.06965142 138.8
[M]- 226.07074858 138.8
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