CID 19119

Azo rubin s

Structural Information

Molecular Formula
C20H14N2O7S2
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O
InChI
InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)
InChIKey
TVWOWDDBXAFQDG-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

125
References

12593
Patents

458.02423 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.03151 198.5
[M+Na]+ 481.01345 210.9
[M+NH4]+ 476.05805 203.8
[M+K]+ 496.98739 202.5
[M-H]- 457.01695 201.4
[M+Na-2H]- 478.99890 206.0
[M]+ 458.02368 202.0
[M]- 458.02478 202.0
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

patents stripe