CID 116857

70729-66-7

Structural Information

Molecular Formula
C20H14N2O10S3
SMILES
C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H14N2O10S3/c23-19-17(34(27,28)29)10-12-9-13(33(24,25)26)6-7-14(12)18(19)22-21-16-8-5-11-3-1-2-4-15(11)20(16)35(30,31)32/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKey
QPRNUXXCLGOZBB-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.9811 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.98838 215.2
[M+Na]+ 560.97032 221.0
[M-H]- 536.97382 218.1
[M+NH4]+ 556.01492 219.2
[M+K]+ 576.94426 215.5
[M+H-H2O]+ 520.97836 207.7
[M+HCOO]- 582.97930 218.9
[M+CH3COO]- 596.99495 239.1
[M+Na-2H]- 558.95577 230.0
[M]+ 537.98055 221.7
[M]- 537.98165 221.7
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.