CID 165510

6548-24-9

Structural Information

Molecular Formula
C41H34Cl2N8O8S2
SMILES
CC1=CC(=CC(=C1N2C(=O)C(C(=N2)C)N=NC3=CC=C(C=C3)C(C4=CC=CC=C4)C5=CC=C(C=C5)N=NC6C(=NN(C6=O)C7=C(C=C(C=C7C)S(=O)(=O)O)Cl)C)Cl)S(=O)(=O)O
InChI
InChI=1S/C41H34Cl2N8O8S2/c1-22-18-31(60(54,55)56)20-33(42)38(22)50-40(52)36(24(3)48-50)46-44-29-14-10-27(11-15-29)35(26-8-6-5-7-9-26)28-12-16-30(17-13-28)45-47-37-25(4)49-51(41(37)53)39-23(2)19-32(21-34(39)43)61(57,58)59/h5-21,35-37H,1-4H3,(H,54,55,56)(H,57,58,59)
InChIKey
OWBFOEOOLSJGFV-UHFFFAOYSA-N
Compound name
3-chloro-4-[4-[[4-[[4-[[1-(2-chloro-6-methyl-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]-phenylmethyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

900.13184 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.13912 243.2
[M+Na]+ 923.12106 259.3
[M-H]- 899.12456 245.9
[M+NH4]+ 918.16566 250.1
[M+K]+ 939.09500 244.6
[M+H-H2O]+ 883.12910 226.3
[M+HCOO]- 945.13004 251.4
[M+CH3COO]- 959.14569 254.7
[M+Na-2H]- 921.10651 259.0
[M]+ 900.13129 283.4
[M]- 900.13239 283.4
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.