CID 3019876

Einecs 282-854-6

Structural Information

Molecular Formula
C22H17Cl2N5O6S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C22H17Cl2N5O6S2/c1-13-21(22(30)29(27-13)19-11-18(24)20(12-17(19)23)37(33,34)35)26-25-14-6-5-7-15(10-14)28-36(31,32)16-8-3-2-4-9-16/h2-12,21,28H,1H3,(H,33,34,35)
InChIKey
BPDDJAIHOAFEKN-UHFFFAOYSA-N
Compound name
4-[4-[[3-(benzenesulfonamido)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.99976 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.00704 231.0
[M+Na]+ 603.98898 242.8
[M+NH4]+ 599.03358 234.4
[M+K]+ 619.96292 235.2
[M-H]- 579.99248 235.7
[M+Na-2H]- 601.97443 238.7
[M]+ 580.99921 235.2
[M]- 581.00031 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.