CID 166438

74186-18-8

Structural Information

Molecular Formula
C33H22Cl4N8O8S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC(=C2)C(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)NC5=C(C(=NC(=N5)Cl)Cl)Cl)S(=O)(=O)O)C6=C(C=CC(=C6)S(=O)(=O)O)Cl
InChI
InChI=1S/C33H22Cl4N8O8S2/c1-16-28(32(47)45(44-16)25-15-22(54(48,49)50)10-11-23(25)34)43-42-21-4-2-3-19(13-21)31(46)39-24-12-7-18(14-26(24)55(51,52)53)17-5-8-20(9-6-17)38-30-27(35)29(36)40-33(37)41-30/h2-15,28H,1H3,(H,39,46)(H,38,40,41)(H,48,49,50)(H,51,52,53)
InChIKey
SHLFOWZYXHKXTO-UHFFFAOYSA-N
Compound name
2-[[3-[[1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoyl]amino]-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

861.9756 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.98288 215.3
[M+Na]+ 884.96482 229.4
[M-H]- 860.96832 216.0
[M+NH4]+ 880.00942 221.2
[M+K]+ 900.93876 214.9
[M+H-H2O]+ 844.97286 200.6
[M+HCOO]- 906.97380 223.2
[M+CH3COO]- 920.98945 227.0
[M+Na-2H]- 882.95027 233.9
[M]+ 861.97505 250.7
[M]- 861.97615 250.7
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.