CID 22859

C.i. acid blue 158, disodium salt

Structural Information

Molecular Formula
C20H14N2O8S2
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N=NC3=C(C4=C(C=CC=C4S(=O)(=O)O)C=C3)O)O)S(=O)(=O)O
InChI
InChI=1S/C20H14N2O8S2/c23-15-10-17(32(28,29)30)12-5-1-2-6-13(12)19(15)22-21-14-9-8-11-4-3-7-16(31(25,26)27)18(11)20(14)24/h1-10,23-24H,(H,25,26,27)(H,28,29,30)
InChIKey
WMAPWGDDBFGMJM-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(1-hydroxy-8-sulfonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

474.01917 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.02645 201.6
[M+Na]+ 497.00839 209.8
[M-H]- 473.01189 206.9
[M+NH4]+ 492.05299 209.3
[M+K]+ 512.98233 204.7
[M+H-H2O]+ 457.01643 193.8
[M+HCOO]- 519.01737 211.8
[M+CH3COO]- 533.03302 231.2
[M+Na-2H]- 494.99384 212.5
[M]+ 474.01862 208.5
[M]- 474.01972 208.5
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.