CID 135755595

C.i. acid red 161

Structural Information

Molecular Formula
C29H25Cl2N3O8S2
SMILES
C1CCC(CC1)C2=CC=C(C=C2)N=NC3=C(C4=C(C=CC(=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)C5=C(C=CC(=C5)Cl)Cl)O
InChI
InChI=1S/C29H25Cl2N3O8S2/c30-18-8-11-22(31)20(14-18)29(36)32-23-12-13-24(43(37,38)39)21-15-25(44(40,41)42)27(28(35)26(21)23)34-33-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h6-16,35H,1-5H2,(H,32,36)(H,37,38,39)(H,40,41,42)
InChIKey
FYCWCJQWYUTPKK-UHFFFAOYSA-N
Compound name
6-[(4-cyclohexylphenyl)diazenyl]-4-[(2,5-dichlorobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

677.046 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.05328 243.1
[M+Na]+ 700.03522 253.8
[M+NH4]+ 695.07982 246.5
[M+K]+ 716.00916 245.1
[M-H]- 676.03872 248.4
[M+Na-2H]- 698.02067 250.8
[M]+ 677.04545 247.3
[M]- 677.04655 247.3
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.