CID 44149886

71050-54-9

Structural Information

Molecular Formula
C39H27Cl4N9O9S2
SMILES
CC1=C(C=C(C=C1)N=NC2C=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl)N(CC4=CC=CC=C4)C(=O)C5=CC(=CC=C5)N=NC6C=NN(C6=O)C7=CC(=C(C=C7Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C39H27Cl4N9O9S2/c1-21-10-11-25(47-49-31-19-45-52(39(31)55)34-15-29(43)36(17-27(34)41)63(59,60)61)13-32(21)50(20-22-6-3-2-4-7-22)37(53)23-8-5-9-24(12-23)46-48-30-18-44-51(38(30)54)33-14-28(42)35(16-26(33)40)62(56,57)58/h2-19,30-31H,20H2,1H3,(H,56,57,58)(H,59,60,61)
InChIKey
KHLLEZBODCWDQY-UHFFFAOYSA-N
Compound name
4-[4-[[3-[benzyl-[3-[[1-(2,5-dichloro-4-sulfophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoyl]amino]-4-methylphenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

969.01276 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.02004 227.6
[M+Na]+ 992.00198 242.1
[M-H]- 968.00548 230.9
[M+NH4]+ 987.04658 234.4
[M+K]+ 1007.9759 229.6
[M+H-H2O]+ 952.01002 212.4
[M+HCOO]- 1014.0110 236.0
[M+CH3COO]- 1028.0266 239.4
[M+Na-2H]- 989.98743 246.7
[M]+ 969.01221 266.8
[M]- 969.01331 266.8
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.