CID 172520

Dtxsid101341404

Structural Information

Molecular Formula
C20H13Cl3N6O11S3
SMILES
C1=CC(=C(C2=C1C(=CC(=C2N)S(=O)(=O)O)S(=O)(=O)O)O)N=NC3=C(C(=CC(=C3)NC4=C(C(=NC(=N4)Cl)Cl)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C20H13Cl3N6O11S3/c21-14-18(22)26-20(23)27-19(14)25-6-3-9(16(30)12(4-6)43(38,39)40)29-28-8-2-1-7-10(41(32,33)34)5-11(42(35,36)37)15(24)13(7)17(8)31/h1-5,30-31H,24H2,(H,25,26,27)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
XLQNGYCJJUAHQI-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-6-[[2-hydroxy-3-sulfo-5-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.887 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.89428 200.9
[M+Na]+ 736.87622 213.7
[M-H]- 712.87972 200.7
[M+NH4]+ 731.92082 206.4
[M+K]+ 752.85016 200.7
[M+H-H2O]+ 696.88426 190.1
[M+HCOO]- 758.88520 208.7
[M+CH3COO]- 772.90085 269.6
[M+Na-2H]- 734.86167 223.1
[M]+ 713.88645 231.3
[M]- 713.88755 231.3
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.