CID 85108

Reactone red 2b

Structural Information

Molecular Formula
C20H12Cl3N5O10S3
SMILES
C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=C(C(=NC(=N4)Cl)Cl)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C20H12Cl3N5O10S3/c21-15-18(22)25-20(23)26-19(15)24-11-7-9(39(30,31)32)5-8-6-13(41(36,37)38)16(17(29)14(8)11)28-27-10-3-1-2-4-12(10)40(33,34)35/h1-7,29H,(H,24,25,26)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
HRWWFIISJQAZGE-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

682.88116 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.88844 246.1
[M+Na]+ 705.87038 255.5
[M+NH4]+ 700.91498 246.8
[M+K]+ 721.84432 248.0
[M-H]- 681.87388 246.3
[M+Na-2H]- 703.85583 250.1
[M]+ 682.88061 249.0
[M]- 682.88171 249.0
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.