CID 73462

5102-83-0

Structural Information

Molecular Formula
C36H34Cl2N6O4
SMILES
CC1=CC(=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C=C4)C)C)Cl)Cl)C
InChI
InChI=1S/C36H34Cl2N6O4/c1-19-7-11-29(21(3)15-19)39-35(47)33(23(5)45)43-41-31-13-9-25(17-27(31)37)26-10-14-32(28(38)18-26)42-44-34(24(6)46)36(48)40-30-12-8-20(2)16-22(30)4/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)
InChIKey
IAFBRPFISOTXSO-UHFFFAOYSA-N
Compound name
2-[[2-chloro-4-[3-chloro-4-[[1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

7069
Patents

684.20184 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.20912 265.8
[M+Na]+ 707.19106 277.5
[M+NH4]+ 702.23566 268.8
[M+K]+ 723.16500 269.2
[M-H]- 683.19456 275.4
[M+Na-2H]- 705.17651 273.5
[M]+ 684.20129 270.4
[M]- 684.20239 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

patents stripe