CID 9571281

Nsc640641

Structural Information

Molecular Formula
C26H21N7O5
SMILES
C/C=C/C=N/N(C1=NC(C(=NN1)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C26H21N7O5/c1-2-3-14-27-31(25(34)20-15-21(32(35)36)17-22(16-20)33(37)38)26-28-23(18-10-6-4-7-11-18)24(29-30-26)19-12-8-5-9-13-19/h2-17,23H,1H3,(H,28,30)/b3-2+,27-14+
InChIKey
KTWWUYZVBLRENN-XSXLHIAQSA-N
Compound name
N-[(E)-[(E)-but-2-enylidene]amino]-N-(5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl)-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.16043 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.16771 217.0
[M+Na]+ 534.14965 216.0
[M-H]- 510.15315 225.7
[M+NH4]+ 529.19425 215.1
[M+K]+ 550.12359 202.2
[M+H-H2O]+ 494.15769 210.4
[M+HCOO]- 556.15863 236.4
[M+CH3COO]- 570.17428 235.6
[M+Na-2H]- 532.13510 224.6
[M]+ 511.15988 210.4
[M]- 511.16098 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.