CID 369078

Nsc640635

Structural Information

Molecular Formula
C31H21N7O5
SMILES
C1=CC=C(C=C1)C=CC=NN(C2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)C5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C31H21N7O5/c39-30(26-19-18-25(37(40)41)21-27(26)38(42)43)36(32-20-10-13-22-11-4-1-5-12-22)31-33-28(23-14-6-2-7-15-23)29(34-35-31)24-16-8-3-9-17-24/h1-21H
InChIKey
CMZPQMALKOQRAD-UHFFFAOYSA-N
Compound name
N-(cinnamylideneamino)-N-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.1604 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.16768 232.0
[M+Na]+ 594.14962 230.0
[M-H]- 570.15312 243.9
[M+NH4]+ 589.19422 227.1
[M+K]+ 610.12356 215.9
[M+H-H2O]+ 554.15766 222.7
[M+HCOO]- 616.15860 252.4
[M+CH3COO]- 630.17425 248.4
[M+Na-2H]- 592.13507 240.4
[M]+ 571.15985 226.7
[M]- 571.16095 226.7
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.