CID 95076

6358-87-8

Structural Information

Molecular Formula
C36H28Cl2N8O6
SMILES
CCOC(=O)C1=NN(C(=O)C1N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=CC=C5)C(=O)OCC)Cl)Cl)C6=CC=CC=C6
InChI
InChI=1S/C36H28Cl2N8O6/c1-3-51-35(49)31-29(33(47)45(43-31)23-11-7-5-8-12-23)41-39-27-17-15-21(19-25(27)37)22-16-18-28(26(38)20-22)40-42-30-32(36(50)52-4-2)44-46(34(30)48)24-13-9-6-10-14-24/h5-20,29-30H,3-4H2,1-2H3
InChIKey
PLYDMIIYRWUYBP-UHFFFAOYSA-N
Compound name
ethyl 4-[[2-chloro-4-[3-chloro-4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8704
Patents

738.1509 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.15818 265.4
[M+Na]+ 761.14012 279.5
[M+NH4]+ 756.18472 267.3
[M+K]+ 777.11406 275.1
[M-H]- 737.14362 275.3
[M+Na-2H]- 759.12557 275.3
[M]+ 738.15035 270.4
[M]- 738.15145 270.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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