CID 459063

2-(4-butoxyanilino)-5-[(e)-[3-[(2,5-dichlorophenyl)carbamoyl]-2-hydroxy-1-naphthyl]azo]benzenesulfonic acid

Structural Information

Molecular Formula
C33H28Cl2N4O6S
SMILES
CCCCOC1=CC=C(C=C1)NC2=C(C=C(C=C2)N=NC3=C(C(=CC4=CC=CC=C43)C(=O)NC5=C(C=CC(=C5)Cl)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C33H28Cl2N4O6S/c1-2-3-16-45-24-12-9-22(10-13-24)36-28-15-11-23(19-30(28)46(42,43)44)38-39-31-25-7-5-4-6-20(25)17-26(32(31)40)33(41)37-29-18-21(34)8-14-27(29)35/h4-15,17-19,36,40H,2-3,16H2,1H3,(H,37,41)(H,42,43,44)
InChIKey
OHNSJWNKXPKOFM-UHFFFAOYSA-N
Compound name
2-(4-butoxyanilino)-5-[[3-[(2,5-dichlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.11066 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.11794 252.9
[M+Na]+ 701.09988 258.1
[M-H]- 677.10338 265.0
[M+NH4]+ 696.14448 253.6
[M+K]+ 717.07382 252.8
[M+H-H2O]+ 661.10792 242.2
[M+HCOO]- 723.10886 261.5
[M+CH3COO]- 737.12451 277.6
[M+Na-2H]- 699.08533 256.2
[M]+ 678.11011 263.3
[M]- 678.11121 263.3
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.