CID 166231

72139-23-2

Structural Information

Molecular Formula
C26H18Cl3N7O7S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)C3=CC=C(C=C3)NC4=C(C(=NC(=N4)Cl)Cl)Cl)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C26H18Cl3N7O7S2/c1-13-22(25(37)36(35-13)17-7-9-18(10-8-17)44(38,39)40)34-33-19-11-4-15(12-20(19)45(41,42)43)14-2-5-16(6-3-14)30-24-21(27)23(28)31-26(29)32-24/h2-12,22H,1H3,(H,30,31,32)(H,38,39,40)(H,41,42,43)
InChIKey
QZUVBYASKMPICF-UHFFFAOYSA-N
Compound name
2-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-5-[4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

708.9775 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.98478 249.6
[M+Na]+ 731.96672 257.8
[M-H]- 707.97022 260.5
[M+NH4]+ 727.01132 246.3
[M+K]+ 747.94066 252.3
[M+H-H2O]+ 691.97476 240.9
[M+HCOO]- 753.97570 245.8
[M+CH3COO]- 767.99135 271.1
[M+Na-2H]- 729.95217 252.1
[M]+ 708.97695 258.8
[M]- 708.97805 258.8
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.