CID 391439

Nsc690634

Structural Information

Molecular Formula
C29H22N6O4
SMILES
C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])NCCCNC4=C5C(=NC6=CC=CC=C64)C=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C29H22N6O4/c36-34(37)24-14-5-12-22-26(24)28(18-8-1-3-10-20(18)32-22)30-16-7-17-31-29-19-9-2-4-11-21(19)33-23-13-6-15-25(27(23)29)35(38)39/h1-6,8-15H,7,16-17H2,(H,30,32)(H,31,33)
InChIKey
SWTNGUJPNWBOQC-UHFFFAOYSA-N
Compound name
N,N'-bis(1-nitroacridin-9-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

518.1702 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.17748 211.3
[M+Na]+ 541.15942 213.3
[M-H]- 517.16292 217.5
[M+NH4]+ 536.20402 213.9
[M+K]+ 557.13336 198.6
[M+H-H2O]+ 501.16746 204.6
[M+HCOO]- 563.16840 229.7
[M+CH3COO]- 577.18405 242.0
[M+Na-2H]- 539.14487 226.5
[M]+ 518.16965 210.4
[M]- 518.17075 210.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.