CID 163163

67923-65-3

Structural Information

Molecular Formula
C23H18Cl2N4O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3C(=NN(C3=O)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl)C
InChI
InChI=1S/C23H18Cl2N4O7S2/c1-13-3-9-17(10-4-13)38(34,35)36-16-7-5-15(6-8-16)26-27-22-14(2)28-29(23(22)30)20-11-19(25)21(12-18(20)24)37(31,32)33/h3-12,22H,1-2H3,(H,31,32,33)
InChIKey
INCYRRDSLRZAPV-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

595.9994 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.00668 236.1
[M+Na]+ 618.98862 248.8
[M+NH4]+ 614.03322 239.4
[M+K]+ 634.96256 241.2
[M-H]- 594.99212 240.2
[M+Na-2H]- 616.97407 243.2
[M]+ 595.99885 240.4
[M]- 595.99995 240.4
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.