CID 3019653

Einecs 282-076-7

Structural Information

Molecular Formula
C22H15Cl3N4O5S
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2OC3=C(C=C(C=C3)Cl)Cl)C4=C(C=CC(=C4)S(=O)(=O)O)Cl
InChI
InChI=1S/C22H15Cl3N4O5S/c1-12-21(22(30)29(28-12)18-11-14(35(31,32)33)7-8-15(18)24)27-26-17-4-2-3-5-20(17)34-19-9-6-13(23)10-16(19)25/h2-11,21H,1H3,(H,31,32,33)
InChIKey
JJTURSVNSMTGGI-UHFFFAOYSA-N
Compound name
4-chloro-3-[4-[[2-(2,4-dichlorophenoxy)phenyl]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

551.98285 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.99013 225.8
[M+Na]+ 574.97207 241.2
[M+NH4]+ 570.01667 230.9
[M+K]+ 590.94601 232.8
[M-H]- 550.97557 231.4
[M+Na-2H]- 572.95752 233.8
[M]+ 551.98230 230.8
[M]- 551.98340 230.8
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.