CID 20844451

64653-30-1

Structural Information

Molecular Formula
C25H17ClN8O9S2
SMILES
C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H17ClN8O9S2/c26-24-28-21(13-4-2-1-3-5-13)29-25(30-24)27-14-6-11-17(18(12-14)45(41,42)43)31-32-19-20(23(36)37)33-34(22(19)35)15-7-9-16(10-8-15)44(38,39)40/h1-12,19H,(H,36,37)(H,38,39,40)(H,41,42,43)(H,27,28,29,30)
InChIKey
MQHGUXUWXQJVJF-UHFFFAOYSA-N
Compound name
4-[[4-[(4-chloro-6-phenyl-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

672.02484 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.03212 239.6
[M+Na]+ 695.01406 245.5
[M-H]- 671.01756 249.4
[M+NH4]+ 690.05866 233.4
[M+K]+ 710.98800 240.1
[M+H-H2O]+ 655.02210 230.6
[M+HCOO]- 717.02304 242.7
[M+CH3COO]- 731.03869 266.6
[M+Na-2H]- 692.99951 225.6
[M]+ 672.02429 246.0
[M]- 672.02539 246.0
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.