CID 106333

1,5-naphthalenedisulfonic acid, 3-(2-(1-hydroxy-2-naphthalenyl)diazenyl)-, barium salt (1:1)

Structural Information

Molecular Formula
C20H14N2O7S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2O)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O
InChI
InChI=1S/C20H14N2O7S2/c23-20-14-5-2-1-4-12(14)8-9-17(20)22-21-13-10-16-15(19(11-13)31(27,28)29)6-3-7-18(16)30(24,25)26/h1-11,23H,(H,24,25,26)(H,27,28,29)
InChIKey
VTXBSVDUPAIOFZ-UHFFFAOYSA-N
Compound name
3-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 199.7
[M+Na]+ 481.01345 208.4
[M-H]- 457.01695 206.3
[M+NH4]+ 476.05805 208.8
[M+K]+ 496.98739 203.0
[M+H-H2O]+ 441.02149 191.8
[M+HCOO]- 503.02243 211.4
[M+CH3COO]- 517.03808 229.3
[M+Na-2H]- 478.99890 210.9
[M]+ 458.02368 206.7
[M]- 458.02478 206.7
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.