CID 135850402

Cobaltate(3-), bis(2-(((3-((1-(((2-chlorophenyl)amino)carbonyl)-2-(oxo-kappao)propyl)azo-kappan1)-4-(hydroxy-kappao)phenyl)sulfonyl)amino)benzoato(3-))-, trisodium

Structural Information

Molecular Formula
C23H19ClN4O7S
SMILES
CC(=C(C(=O)NC1=CC=CC=C1Cl)N=NC2=C(C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3C(=O)O)O)O
InChI
InChI=1S/C23H19ClN4O7S/c1-13(29)21(22(31)25-18-9-5-3-7-16(18)24)27-26-19-12-14(10-11-20(19)30)36(34,35)28-17-8-4-2-6-15(17)23(32)33/h2-12,28-30H,1H3,(H,25,31)(H,32,33)
InChIKey
WPUVWVMHSPKJHI-UHFFFAOYSA-N
Compound name
2-[[3-[[1-(2-chloroanilino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-4-hydroxyphenyl]sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

530.0663 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.07358 216.0
[M+Na]+ 553.05552 218.8
[M-H]- 529.05902 224.1
[M+NH4]+ 548.10012 219.7
[M+K]+ 569.02946 215.0
[M+H-H2O]+ 513.06356 207.2
[M+HCOO]- 575.06450 228.3
[M+CH3COO]- 589.08015 248.8
[M+Na-2H]- 551.04097 217.7
[M]+ 530.06575 219.8
[M]- 530.06685 219.8
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.