CID 104133

N,n'-(2,5-dichloro-1,4-phenylene)bis[4-[[2-chloro-5-(trifluoromethyl)phenyl]azo]-3-hydroxynaphthalene-2-carboxamide]

Structural Information

Molecular Formula
C42H22Cl4F6N6O4
SMILES
C1=CC=C2C(=C1)C=C(C(=C2N=NC3=C(C=CC(=C3)C(F)(F)F)Cl)O)C(=O)NC4=CC(=C(C=C4Cl)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)C(F)(F)F)Cl)Cl
InChI
InChI=1S/C42H22Cl4F6N6O4/c43-27-11-9-21(41(47,48)49)15-33(27)55-57-35-23-7-3-1-5-19(23)13-25(37(35)59)39(61)53-31-17-30(46)32(18-29(31)45)54-40(62)26-14-20-6-2-4-8-24(20)36(38(26)60)58-56-34-16-22(42(50,51)52)10-12-28(34)44/h1-18,59-60H,(H,53,61)(H,54,62)
InChIKey
GEVPMCITMSGJKL-UHFFFAOYSA-N
Compound name
4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-N-[2,5-dichloro-4-[[4-[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

928.0361 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.04338 292.3
[M+Na]+ 951.02532 301.0
[M-H]- 927.02882 300.1
[M+NH4]+ 946.06992 286.8
[M+K]+ 966.99926 297.4
[M+H-H2O]+ 911.03336 275.5
[M+HCOO]- 973.03430 290.8
[M+CH3COO]- 987.04995 292.5
[M+Na-2H]- 949.01077 291.7
[M]+ 928.03555 299.9
[M]- 928.03665 299.9
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