CID 11971424

97417-01-1

Structural Information

Molecular Formula
C29H25ClN8O10S2
SMILES
CCCCC1=CC=C(C=C1)OC2=NC(=NC(=N2)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)Cl
InChI
InChI=1S/C29H25ClN8O10S2/c1-2-3-4-16-5-10-19(11-6-16)48-29-33-27(30)32-28(34-29)31-17-7-14-22(50(45,46)47)21(15-17)35-36-23-24(26(40)41)37-38(25(23)39)18-8-12-20(13-9-18)49(42,43)44/h5-15,23H,2-4H2,1H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,31,32,33,34)
InChIKey
WKJKXNDKRUONHJ-UHFFFAOYSA-N
Compound name
4-[[5-[[4-(4-butylphenoxy)-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.08234 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.08962 230.8
[M+Na]+ 767.07156 242.3
[M-H]- 743.07506 227.1
[M+NH4]+ 762.11616 234.1
[M+K]+ 783.04550 226.5
[M+H-H2O]+ 727.07960 212.8
[M+HCOO]- 789.08054 235.8
[M+CH3COO]- 803.09619 280.4
[M+Na-2H]- 765.05701 239.7
[M]+ 744.08179 259.6
[M]- 744.08289 259.6
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.