CID 135848151

63059-51-8

Structural Information

Molecular Formula
C42H47Cl3N6O4
SMILES
CCC(C(=O)NC1=CC=C(C=C1)N=C2C(C(=O)N(N2)C3=C(C=C(C=C3Cl)Cl)Cl)N=NC4=CC=C(C=C4)OC)OC5=C(C=C(C=C5)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C42H47Cl3N6O4/c1-9-34(55-35-21-12-25(41(4,5)10-2)22-31(35)42(6,7)11-3)39(52)47-28-15-13-27(14-16-28)46-38-36(49-48-29-17-19-30(54-8)20-18-29)40(53)51(50-38)37-32(44)23-26(43)24-33(37)45/h12-24,34,36H,9-11H2,1-8H3,(H,46,50)(H,47,52)
InChIKey
ACKWDLXAIRZPPE-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.27246 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.27974 294.1
[M+Na]+ 827.26168 305.8
[M+NH4]+ 822.30628 296.2
[M+K]+ 843.23562 298.2
[M-H]- 803.26518 301.9
[M+Na-2H]- 825.24713 300.1
[M]+ 804.27191 298.7
[M]- 804.27301 298.7
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

patents stripe