CID 197880

C.i. direct brown 54

Structural Information

Molecular Formula
C35H24N6O7S
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=CC=C(C=C5)O)S(=O)(=O)O)N=NC6=CC(=C(C=C6)O)C(=O)O
InChI
InChI=1S/C35H24N6O7S/c42-27-12-9-25(10-13-27)38-41-33-17-16-32(29-15-14-28(20-30(29)33)49(46,47)48)40-37-24-7-3-22(4-8-24)21-1-5-23(6-2-21)36-39-26-11-18-34(43)31(19-26)35(44)45/h1-20,42-43H,(H,44,45)(H,46,47,48)
InChIKey
BJIIHAOJBROUGT-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[4-[4-[[4-[(4-hydroxyphenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.1427 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.14998 250.5
[M+Na]+ 695.13192 253.5
[M-H]- 671.13542 267.4
[M+NH4]+ 690.17652 248.7
[M+K]+ 711.10586 251.2
[M+H-H2O]+ 655.13996 235.2
[M+HCOO]- 717.14090 272.3
[M+CH3COO]- 731.15655 288.1
[M+Na-2H]- 693.11737 259.3
[M]+ 672.14215 255.2
[M]- 672.14325 255.2
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.