CID 110140

Einecs 269-995-9

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 231.0
[M+Na]+ 679.94342 236.8
[M-H]- 655.94692 239.1
[M+NH4]+ 674.98802 227.8
[M+K]+ 695.91736 233.2
[M+H-H2O]+ 639.95146 224.4
[M+HCOO]- 701.95240 230.3
[M+CH3COO]- 715.96805 261.7
[M+Na-2H]- 677.92887 211.4
[M]+ 656.95365 239.8
[M]- 656.95475 239.8
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.