CID 80544

63147-42-2

Structural Information

Molecular Formula
C22H17N5O7S2
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O
InChI
InChI=1S/C22H17N5O7S2/c23-14-1-10-19-13(11-14)12-20(36(32,33)34)21(22(19)28)27-26-16-4-2-15(3-5-16)24-25-17-6-8-18(9-7-17)35(29,30)31/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34)
InChIKey
WGIIJSJDWAQMMF-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

115
Patents

527.05695 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.06423 213.1
[M+Na]+ 550.04617 222.3
[M+NH4]+ 545.09077 216.5
[M+K]+ 566.02011 215.2
[M-H]- 526.04967 218.5
[M+Na-2H]- 548.03162 221.8
[M]+ 527.05640 216.5
[M]- 527.05750 216.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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