CID 111058

2-naphthalenecarboxamide, n,n'-(2-chloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxy-

Structural Information

Molecular Formula
C40H23Cl5N6O4
SMILES
C1=CC=C2C(=C1)C=C(C(=C2N=NC3=C(C=CC(=C3)Cl)Cl)O)C(=O)NC4=CC(=C(C=C4)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)Cl)Cl)Cl
InChI
InChI=1S/C40H23Cl5N6O4/c41-22-9-12-29(43)33(17-22)48-50-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)46-24-11-14-32(31(45)19-24)47-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)51-49-34-18-23(42)10-13-30(34)44/h1-19,52-53H,(H,46,54)(H,47,55)
InChIKey
IJBLMBVNVKWXHY-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-[[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

11
Patents

826.02234 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.02962 271.1
[M+Na]+ 849.01156 278.0
[M-H]- 825.01506 282.4
[M+NH4]+ 844.05616 268.7
[M+K]+ 864.98550 276.5
[M+H-H2O]+ 809.01960 259.3
[M+HCOO]- 871.02054 272.9
[M+CH3COO]- 885.03619 273.0
[M+Na-2H]- 846.99701 270.5
[M]+ 826.02179 281.8
[M]- 826.02289 281.8
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