CID 154734684

70161-20-5

Structural Information

Molecular Formula
C24H16Cl3N7O9S2
SMILES
C1=CC=C(C=C1)C(=NNC2=CC(=CC(=C2O)NC3=C(C(=NC(=N3)Cl)Cl)Cl)S(=O)(=O)O)N=NC4=C(C=C(C=C4)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C24H16Cl3N7O9S2/c25-18-20(26)29-24(27)30-22(18)28-16-9-13(45(41,42)43)10-17(19(16)35)32-34-21(11-4-2-1-3-5-11)33-31-15-7-6-12(44(38,39)40)8-14(15)23(36)37/h1-10,32,35H,(H,36,37)(H,28,29,30)(H,38,39,40)(H,41,42,43)
InChIKey
CTWANGYDBHNUHF-UHFFFAOYSA-N
Compound name
2-[[N-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]anilino]-C-phenylcarbonimidoyl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

714.95166 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.95894 236.0
[M+Na]+ 737.94088 239.7
[M-H]- 713.94438 244.1
[M+NH4]+ 732.98548 231.6
[M+K]+ 753.91482 236.5
[M+H-H2O]+ 697.94892 228.9
[M+HCOO]- 759.94986 234.3
[M+CH3COO]- 773.96551 275.3
[M+Na-2H]- 735.92633 232.7
[M]+ 714.95111 241.7
[M]- 714.95221 241.7
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.