CID 160780

Einecs 226-105-3

Structural Information

Molecular Formula
C46H28Cl4N6O4
SMILES
C1=CC=C2C(=C1)C=C(C(=C2N=NC3=CC=CC=C3Cl)O)C(=O)NC4=C(C=C(C=C4)C5=CC(=C(C=C5)NC(=O)C6=CC7=CC=CC=C7C(=C6O)N=NC8=CC=CC=C8Cl)Cl)Cl
InChI
InChI=1S/C46H28Cl4N6O4/c47-33-13-5-7-15-39(33)53-55-41-29-11-3-1-9-27(29)21-31(43(41)57)45(59)51-37-19-17-25(23-35(37)49)26-18-20-38(36(50)24-26)52-46(60)32-22-28-10-2-4-12-30(28)42(44(32)58)56-54-40-16-8-6-14-34(40)48/h1-24,57-58H,(H,51,59)(H,52,60)
InChIKey
XJAFNUYWDPNWST-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-[3-chloro-4-[[4-[(2-chlorophenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]phenyl]-4-[(2-chlorophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

868.0926 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.09988 281.3
[M+Na]+ 891.08182 287.0
[M-H]- 867.08532 296.2
[M+NH4]+ 886.12642 276.4
[M+K]+ 907.05576 284.7
[M+H-H2O]+ 851.08986 266.4
[M+HCOO]- 913.09080 286.8
[M+CH3COO]- 927.10645 282.8
[M+Na-2H]- 889.06727 282.1
[M]+ 868.09205 291.9
[M]- 868.09315 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

patents stripe