CID 135755639

Einecs 280-155-0

Structural Information

Molecular Formula
C36H31Cl2N3O10S2
SMILES
C1CCC(CC1)C2=CC=C(C=C2)OC3=CC=CC=C3N=NC4=C(C5=C(C=CC(=C5C=C4S(=O)(=O)O)S(=O)(=O)O)NC(=O)COC6=C(C=C(C=C6)Cl)Cl)O
InChI
InChI=1S/C36H31Cl2N3O10S2/c37-23-12-16-29(26(38)18-23)50-20-33(42)39-28-15-17-31(52(44,45)46)25-19-32(53(47,48)49)35(36(43)34(25)28)41-40-27-8-4-5-9-30(27)51-24-13-10-22(11-14-24)21-6-2-1-3-7-21/h4-5,8-19,21,43H,1-3,6-7,20H2,(H,39,42)(H,44,45,46)(H,47,48,49)
InChIKey
CQPWFROKJQFZPV-UHFFFAOYSA-N
Compound name
6-[[2-(4-cyclohexylphenoxy)phenyl]diazenyl]-4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.08276 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.09004 265.9
[M+Na]+ 822.07198 277.1
[M+NH4]+ 817.11658 268.2
[M+K]+ 838.04592 268.1
[M-H]- 798.07548 272.9
[M+Na-2H]- 820.05743 275.2
[M]+ 799.08221 270.7
[M]- 799.08331 270.7
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.