CID 172883

71720-92-8

Structural Information

Molecular Formula
C20H13Cl2N5O9S3
SMILES
C1=CC(=CC=C1NC2=CC(=NC(=N2)Cl)Cl)N=NC3=CC4=C(C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)C(=C3)S(=O)(=O)O
InChI
InChI=1S/C20H13Cl2N5O9S3/c21-18-9-19(25-20(22)24-18)23-10-1-3-11(4-2-10)26-27-12-5-14-15(16(6-12)38(31,32)33)7-13(37(28,29)30)8-17(14)39(34,35)36/h1-9H,(H,23,24,25)(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKey
VSJWITJHNGRRAE-UHFFFAOYSA-N
Compound name
7-[[4-[(2,6-dichloropyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.92523 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.93251 233.7
[M+Na]+ 655.91445 243.6
[M+NH4]+ 650.95905 235.3
[M+K]+ 671.88839 235.8
[M-H]- 631.91795 235.0
[M+Na-2H]- 653.89990 239.8
[M]+ 632.92468 236.9
[M]- 632.92578 236.9
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.