CID 110936

4,4'-((3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(2,4-dihydro-5-methyl-2-(p-tolyl)-3h-pyrazol-3-one)

Structural Information

Molecular Formula
C36H34N8O4
SMILES
CC1=CC=C(C=C1)N2C(=O)C(C(=N2)C)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)C)C)OC)OC
InChI
InChI=1S/C36H34N8O4/c1-21-7-13-27(14-8-21)43-35(45)33(23(3)41-43)39-37-29-17-11-25(19-31(29)47-5)26-12-18-30(32(20-26)48-6)38-40-34-24(4)42-44(36(34)46)28-15-9-22(2)10-16-28/h7-20,33-34H,1-6H3
InChIKey
CMBVJWXIWKNGIL-UHFFFAOYSA-N
Compound name
4-[[2-methoxy-4-[3-methoxy-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]phenyl]diazenyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

642.2703 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.27758 258.8
[M+Na]+ 665.25952 265.7
[M-H]- 641.26302 279.1
[M+NH4]+ 660.30412 258.5
[M+K]+ 681.23346 259.9
[M+H-H2O]+ 625.26756 242.5
[M+HCOO]- 687.26850 283.5
[M+CH3COO]- 701.28415 265.4
[M+Na-2H]- 663.24497 253.5
[M]+ 642.26975 266.4
[M]- 642.27085 266.4
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

patents stripe