CID 163163

Einecs 267-782-5

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 235.5
[M+Na]+ 618.98862 245.1
[M-H]- 594.99212 247.9
[M+NH4]+ 614.03322 239.7
[M+K]+ 634.96256 239.1
[M+H-H2O]+ 578.99666 227.6
[M+HCOO]- 640.99760 239.1
[M+CH3COO]- 655.01325 253.2
[M+Na-2H]- 616.97407 236.9
[M]+ 595.99885 246.8
[M]- 595.99995 246.8
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.