CID 110140

68399-88-2

Structural Information

Molecular Formula
C21H13Cl2N7O10S2
SMILES
C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=C(C=C3)NC(=O)C4=CC(=NN=C4Cl)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H13Cl2N7O10S2/c22-15-8-12(18(23)28-26-15)19(31)24-9-1-6-13(14(7-9)42(38,39)40)25-27-16-17(21(33)34)29-30(20(16)32)10-2-4-11(5-3-10)41(35,36)37/h1-8,16H,(H,24,31)(H,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
QMDPJAHMESDXOK-UHFFFAOYSA-N
Compound name
4-[[4-[(3,6-dichloropyridazine-4-carbonyl)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

656.9542 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.96148 233.1
[M+Na]+ 679.94342 241.3
[M+NH4]+ 674.98802 231.9
[M+K]+ 695.91736 199.0
[M-H]- 655.94692 233.5
[M+Na-2H]- 677.92887 212.3
[M]+ 656.95365 235.0
[M]- 656.95475 235.0
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.