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 225.0
[M+Na]+ 574.97207 235.8
[M-H]- 550.97557 236.5
[M+NH4]+ 570.01667 231.4
[M+K]+ 590.94601 229.7
[M+H-H2O]+ 534.98011 216.1
[M+HCOO]- 596.98105 229.3
[M+CH3COO]- 610.99670 246.9
[M+Na-2H]- 572.95752 223.4
[M]+ 551.98230 235.2
[M]- 551.98340 235.2
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.