CID 459723

3-(5-quinolylazo)-6-(4-sulfo-1-naphthylazo)-2,7-naphthalenedisulfonic acid, trisodium salt

Structural Information

Molecular Formula
C29H19N5O9S3
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=CC4=CC(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=CC6=C5C=CC=N6
InChI
InChI=1S/C29H19N5O9S3/c35-44(36,37)27-11-10-24(19-5-1-2-6-20(19)27)32-34-26-14-17-13-25(33-31-23-9-3-8-22-21(23)7-4-12-30-22)28(45(38,39)40)15-18(17)16-29(26)46(41,42)43/h1-16H,(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
LAWOVAPXOLMSFX-UHFFFAOYSA-N
Compound name
3-(quinolin-5-yldiazenyl)-6-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.0345 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.04178 244.3
[M+Na]+ 700.02372 249.3
[M-H]- 676.02722 252.0
[M+NH4]+ 695.06832 243.2
[M+K]+ 715.99766 244.7
[M+H-H2O]+ 660.03176 234.1
[M+HCOO]- 722.03270 250.9
[M+CH3COO]- 736.04835 273.2
[M+Na-2H]- 698.00917 264.9
[M]+ 677.03395 251.7
[M]- 677.03505 251.7
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.