CID 9556370

Nsc698450

Structural Information

Molecular Formula
C28H21N7O6
SMILES
C1=CC=C(C(=C1)C(=O)N/N=C/C2=CC=C(C=C2)[N+](=O)[O-])NC3=CC=CC=C3C(=O)N/N=C/C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C28H21N7O6/c36-27(32-29-17-19-9-13-21(14-10-19)34(38)39)23-5-1-3-7-25(23)31-26-8-4-2-6-24(26)28(37)33-30-18-20-11-15-22(16-12-20)35(40)41/h1-18,31H,(H,32,36)(H,33,37)/b29-17+,30-18+
InChIKey
DEWDWPMLQOVDAK-YAGSLNJISA-N
Compound name
N-[(E)-(4-nitrophenyl)methylideneamino]-2-[2-[[(E)-(4-nitrophenyl)methylideneamino]carbamoyl]anilino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.15533 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.16261 221.7
[M+Na]+ 574.14455 218.4
[M-H]- 550.14805 234.1
[M+NH4]+ 569.18915 221.4
[M+K]+ 590.11849 207.2
[M+H-H2O]+ 534.15259 215.3
[M+HCOO]- 596.15353 249.4
[M+CH3COO]- 610.16918 250.7
[M+Na-2H]- 572.13000 230.1
[M]+ 551.15478 216.4
[M]- 551.15588 216.4
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.