CID 135562712

Einecs 269-464-1

Structural Information

Molecular Formula
C40H50Cl4N4O3
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC(=C(C=C2)Cl)N=C3CC(=O)N(N3)C4=C(C=C(C=C4Cl)Cl)Cl
InChI
InChI=1S/C40H50Cl4N4O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-28-19-17-20-31(23-28)51-36(4-2)40(50)45-30-21-22-32(42)35(26-30)46-37-27-38(49)48(47-37)39-33(43)24-29(41)25-34(39)44/h17,19-26,36H,3-16,18,27H2,1-2H3,(H,45,50)(H,46,47)
InChIKey
XICDCGUXWHQKLO-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(3-pentadecylphenoxy)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.2637 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.27098 284.1
[M+Na]+ 797.25292 285.1
[M-H]- 773.25642 288.0
[M+NH4]+ 792.29752 280.5
[M+K]+ 813.22686 275.6
[M+H-H2O]+ 757.26096 271.4
[M+HCOO]- 819.26190 278.4
[M+CH3COO]- 833.27755 288.0
[M+Na-2H]- 795.23837 270.3
[M]+ 774.26315 291.9
[M]- 774.26425 291.9
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.