CID 99481

N,n'-bis(2,4-dinitrophenyl)ethylenediamine

Structural Information

Molecular Formula
C14H12N6O8
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N6O8/c21-17(22)9-1-3-11(13(7-9)19(25)26)15-5-6-16-12-4-2-10(18(23)24)8-14(12)20(27)28/h1-4,7-8,15-16H,5-6H2
InChIKey
TWJKYTHXLSWGFA-UHFFFAOYSA-N
Compound name
N,N'-bis(2,4-dinitrophenyl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

392.07166 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.07894 231.2
[M+Na]+ 415.06088 239.2
[M-H]- 391.06438 237.6
[M+NH4]+ 410.10548 236.7
[M+K]+ 431.03482 232.8
[M+H-H2O]+ 375.06892 205.5
[M+HCOO]- 437.06986 246.8
[M+CH3COO]- 451.08551 205.7
[M+Na-2H]- 413.04633 224.4
[M]+ 392.07111 214.7
[M]- 392.07221 214.7
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

patents stripe