CID 113233

29120-26-1

Structural Information

Molecular Formula
C20H14N2O11S3
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C20H14N2O11S3/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKey
QTZMAXMJTAFVLL-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

55
References

1295
Patents

553.97595 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.98323 215.7
[M+Na]+ 576.96517 223.8
[M+NH4]+ 572.00977 217.2
[M+K]+ 592.93911 218.1
[M-H]- 552.96867 214.8
[M+Na-2H]- 574.95062 220.1
[M]+ 553.97540 217.6
[M]- 553.97650 217.6
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