CID 136160701

Cobaltate(5-), bis(7-(hydroxy-kappao)-8-((2-(hydroxy-kappao)-5-nitro-3-sulfophenyl)azo-kappan1)-6-((2,5,6-trichloro-4-pyrimidinyl)amino)-2-naphthalenesulfonato(4-))-, pentasodium

Structural Information

Molecular Formula
C20H11Cl3N6O10S2
SMILES
C1=CC(=CC2=C(C(=C(C=C21)NC3=C(C(=NC(=N3)Cl)Cl)Cl)O)N=NC4=C(C(=CC(=C4)[N+](=O)[O-])S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C20H11Cl3N6O10S2/c21-14-18(22)25-20(23)26-19(14)24-11-3-7-1-2-9(40(34,35)36)6-10(7)15(17(11)31)28-27-12-4-8(29(32)33)5-13(16(12)30)41(37,38)39/h1-6,30-31H,(H,24,25,26)(H,34,35,36)(H,37,38,39)
InChIKey
BBRXNYUSKFCSMG-UHFFFAOYSA-N
Compound name
7-hydroxy-8-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.90436 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.91164 234.6
[M+Na]+ 686.89358 246.0
[M+NH4]+ 681.93818 235.8
[M+K]+ 702.86752 183.3
[M-H]- 662.89708 237.1
[M+Na-2H]- 684.87903 200.3
[M]+ 663.90381 238.0
[M]- 663.90491 238.0
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.