CID 23703092

3,5-pyrazolidinedione, 4-butyl-1-(4-(4-chlorophenyl)-2-thiazolyl)-2-phenyl-, ion(1-)-, sodium

Structural Information

Molecular Formula
C22H20ClN3O2S
SMILES
CCCCC1C(=O)N(N(C1=O)C2=NC(=CS2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C22H20ClN3O2S/c1-2-3-9-18-20(27)25(17-7-5-4-6-8-17)26(21(18)28)22-24-19(14-29-22)15-10-12-16(23)13-11-15/h4-8,10-14,18H,2-3,9H2,1H3
InChIKey
XQLVLEXQTABFAJ-UHFFFAOYSA-N
Compound name
4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.09647 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.10375 203.0
[M+Na]+ 448.08569 213.6
[M-H]- 424.08919 213.2
[M+NH4]+ 443.13029 214.4
[M+K]+ 464.05963 205.6
[M+H-H2O]+ 408.09373 193.7
[M+HCOO]- 470.09467 213.6
[M+CH3COO]- 484.11032 212.8
[M+Na-2H]- 446.07114 196.1
[M]+ 425.09592 208.4
[M]- 425.09702 208.4
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.