CID 44145526

71720-93-9

Structural Information

Molecular Formula
C20H13Cl4N7O7S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=CC(=NC(=N3)Cl)Cl)S(=O)(=O)O)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C20H13Cl4N7O7S2/c1-8-18(19(32)31(30-8)13-5-11(22)15(6-10(13)21)40(36,37)38)29-28-12-4-9(2-3-14(12)39(33,34)35)25-17-7-16(23)26-20(24)27-17/h2-7,18H,1H3,(H,25,26,27)(H,33,34,35)(H,36,37,38)
InChIKey
DXSIJXGWUILOOC-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[[5-[(2,6-dichloropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.9072 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.91448 247.9
[M+Na]+ 689.89642 259.3
[M+NH4]+ 684.94102 249.2
[M+K]+ 705.87036 252.4
[M-H]- 665.89992 249.8
[M+Na-2H]- 687.88187 252.0
[M]+ 666.90665 251.4
[M]- 666.90775 251.4
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.