CID 136056723

Chromate(5-), bis(8-((5-((diethylamino)sulfonyl)-2-(hydroxy-kappao)phenyl)azo-kappan1)-7-(hydroxy-kappao)-1,3-naphthalenedisulfonato(4-))-, tetrasodium hydrogen

Structural Information

Molecular Formula
C20H21N3O10S3
SMILES
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)O)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C20H21N3O10S3/c1-3-23(4-2)34(26,27)13-6-8-16(24)15(10-13)21-22-20-17(25)7-5-12-9-14(35(28,29)30)11-18(19(12)20)36(31,32)33/h5-11,24-25H,3-4H2,1-2H3,(H,28,29,30)(H,31,32,33)
InChIKey
PTTOAIJSCSVJDF-UHFFFAOYSA-N
Compound name
8-[[5-(diethylsulfamoyl)-2-hydroxyphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.0389 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.04618 219.7
[M+Na]+ 582.02812 222.2
[M-H]- 558.03162 222.0
[M+NH4]+ 577.07272 221.9
[M+K]+ 598.00206 217.4
[M+H-H2O]+ 542.03616 211.1
[M+HCOO]- 604.03710 223.2
[M+CH3COO]- 618.05275 248.7
[M+Na-2H]- 580.01357 230.8
[M]+ 559.03835 225.7
[M]- 559.03945 225.7
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.