CID 209561

Benzenesulfonic acid, 4-((3,5-dioxo-1,2-diphenyl-4-pyrazolidinylidene)hydrazino)-, monosodium salt

Structural Information

Molecular Formula
C21H16N4O5S
SMILES
C1=CC=C(C=C1)N2C(=C(C(=O)N2C3=CC=CC=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)O
InChI
InChI=1S/C21H16N4O5S/c26-20-19(23-22-15-11-13-18(14-12-15)31(28,29)30)21(27)25(17-9-5-2-6-10-17)24(20)16-7-3-1-4-8-16/h1-14,26H,(H,28,29,30)
InChIKey
IWGPHHGXPBKTOU-UHFFFAOYSA-N
Compound name
4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.08414 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.09142 200.9
[M+Na]+ 459.07336 210.2
[M-H]- 435.07686 212.8
[M+NH4]+ 454.11796 208.8
[M+K]+ 475.04730 204.2
[M+H-H2O]+ 419.08140 190.6
[M+HCOO]- 481.08234 220.6
[M+CH3COO]- 495.09799 227.7
[M+Na-2H]- 457.05881 204.5
[M]+ 436.08359 205.2
[M]- 436.08469 205.2
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.