CID 294848

Mls000756325

Structural Information

Molecular Formula
C18H11N5O9
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])OC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H11N5O9/c24-20(25)12-3-7-15(16(9-12)22(28)29)19-11-1-5-14(6-2-11)32-18-8-4-13(21(26)27)10-17(18)23(30)31/h1-10,19H
InChIKey
CMNWVSMJEYBPCQ-UHFFFAOYSA-N
Compound name
N-[4-(2,4-dinitrophenoxy)phenyl]-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

441.05566 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.06294 215.6
[M+Na]+ 464.04488 224.5
[M-H]- 440.04838 221.6
[M+NH4]+ 459.08948 223.2
[M+K]+ 480.01882 217.4
[M+H-H2O]+ 424.05292 192.7
[M+HCOO]- 486.05386 236.2
[M+CH3COO]- 500.06951 211.8
[M+Na-2H]- 462.03033 211.0
[M]+ 441.05511 201.6
[M]- 441.05621 201.6
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.