CID 378853

Nsc662193

Structural Information

Molecular Formula
C16H16N4O2
SMILES
C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])NCCCN
InChI
InChI=1S/C16H16N4O2/c17-9-4-10-18-16-11-5-1-2-6-12(11)19-13-7-3-8-14(15(13)16)20(21)22/h1-3,5-8H,4,9-10,17H2,(H,18,19)
InChIKey
CAFAFONOMYEYHO-UHFFFAOYSA-N
Compound name
N'-(1-nitroacridin-9-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

296.12732 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13460 162.0
[M+Na]+ 319.11654 169.0
[M-H]- 295.12004 165.7
[M+NH4]+ 314.16114 176.3
[M+K]+ 335.09048 159.7
[M+H-H2O]+ 279.12458 157.7
[M+HCOO]- 341.12552 186.2
[M+CH3COO]- 355.14117 204.0
[M+Na-2H]- 317.10199 173.3
[M]+ 296.12677 161.3
[M]- 296.12787 161.3
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