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 236.8
[M+Na]+ 689.89642 245.3
[M-H]- 665.89992 244.1
[M+NH4]+ 684.94102 235.8
[M+K]+ 705.87036 241.0
[M+H-H2O]+ 649.90446 230.2
[M+HCOO]- 711.90540 228.5
[M+CH3COO]- 725.92105 261.7
[M+Na-2H]- 687.88187 237.5
[M]+ 666.90665 245.0
[M]- 666.90775 245.0
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.