CID 386723

Nsc679266

Structural Information

Molecular Formula
C25H19N3O6
SMILES
CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N3C(=O)C4=CC=CC5=CC(=CC(=C54)C3=O)[N+](=O)[O-]
InChI
InChI=1S/C25H19N3O6/c1-2-25(11-10-20(29)26-24(25)32)15-6-8-16(9-7-15)27-22(30)18-5-3-4-14-12-17(28(33)34)13-19(21(14)18)23(27)31/h3-9,12-13H,2,10-11H2,1H3,(H,26,29,32)
InChIKey
ZYEWDZIBJWUOAY-UHFFFAOYSA-N
Compound name
2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.12738 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.13466 208.4
[M+Na]+ 480.11660 213.5
[M-H]- 456.12010 214.4
[M+NH4]+ 475.16120 215.4
[M+K]+ 496.09054 203.4
[M+H-H2O]+ 440.12464 200.1
[M+HCOO]- 502.12558 219.5
[M+CH3COO]- 516.14123 228.9
[M+Na-2H]- 478.10205 212.3
[M]+ 457.12683 204.3
[M]- 457.12793 204.3
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.