CID 148135

4,4'-(1,2-ethanediylbis(oxy))bis(3-nitro-benzenecarboximidamide)

Structural Information

Molecular Formula
C16H16N6O6
SMILES
C1=CC(=C(C=C1C(=N)N)[N+](=O)[O-])OCCOC2=C(C=C(C=C2)C(=N)N)[N+](=O)[O-]
InChI
InChI=1S/C16H16N6O6/c17-15(18)9-1-3-13(11(7-9)21(23)24)27-5-6-28-14-4-2-10(16(19)20)8-12(14)22(25)26/h1-4,7-8H,5-6H2,(H3,17,18)(H3,19,20)
InChIKey
LGKFWVGFLCHPLF-UHFFFAOYSA-N
Compound name
4-[2-(4-carbamimidoyl-2-nitrophenoxy)ethoxy]-3-nitrobenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

388.11313 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12041 179.7
[M+Na]+ 411.10235 180.6
[M-H]- 387.10585 184.8
[M+NH4]+ 406.14695 186.3
[M+K]+ 427.07629 170.3
[M+H-H2O]+ 371.11039 178.4
[M+HCOO]- 433.11133 205.2
[M+CH3COO]- 447.12698 217.7
[M+Na-2H]- 409.08780 185.2
[M]+ 388.11258 173.1
[M]- 388.11368 173.1
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.