CID 88335

20025-74-5

Structural Information

Molecular Formula
C26H16Cl3N7O9S3
SMILES
C1=CC(=CC=C1NC2=C(C(=NC(=N2)Cl)Cl)Cl)N=NC3=CC=C(C=C3)N=NC4=CC5=C(C=C(C=C5S(=O)(=O)O)S(=O)(=O)O)C(=C4)S(=O)(=O)O
InChI
InChI=1S/C26H16Cl3N7O9S3/c27-23-24(28)31-26(29)32-25(23)30-13-1-3-14(4-2-13)33-34-15-5-7-16(8-6-15)35-36-17-9-19-20(21(10-17)47(40,41)42)11-18(46(37,38)39)12-22(19)48(43,44)45/h1-12H,(H,30,31,32)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
ZWATWHCRCYPFTB-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

770.9237 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.93098 259.8
[M+Na]+ 793.91292 270.4
[M+NH4]+ 788.95752 261.0
[M+K]+ 809.88686 207.3
[M-H]- 769.91642 264.2
[M+Na-2H]- 791.89837 224.6
[M]+ 770.92315 264.1
[M]- 770.92425 264.1
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.