CID 81035

Direct red 46

Structural Information

Molecular Formula
C32H22Cl2N6O12S4
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3N)S(=O)(=O)O)S(=O)(=O)O)Cl)Cl)N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H22Cl2N6O12S4/c33-23-11-15(1-7-25(23)37-39-31-21-5-3-19(53(41,42)43)9-17(21)13-27(29(31)35)55(47,48)49)16-2-8-26(24(34)12-16)38-40-32-22-6-4-20(54(44,45)46)10-18(22)14-28(30(32)36)56(50,51)52/h1-14H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
FXVPOIQQSVLCLD-UHFFFAOYSA-N
Compound name
3-amino-4-[[4-[4-[(2-amino-3,6-disulfonaphthalen-1-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

879.95557 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.96285 225.6
[M+Na]+ 902.94479 233.1
[M+NH4]+ 897.98939 230.8
[M+K]+ 918.91873 232.9
[M-H]- 878.94829 225.7
[M+Na-2H]- 900.93024 253.2
[M]+ 879.95502 228.9
[M]- 879.95612 228.9
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.