CID 23703090

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

Structural Information

Molecular Formula
C22H20FN3O2S
SMILES
CCCCC1C(=O)N(N(C1=O)C2=NC(=CS2)C3=CC=C(C=C3)F)C4=CC=CC=C4
InChI
InChI=1S/C22H20FN3O2S/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
RPZFCSNKWXETMT-UHFFFAOYSA-N
Compound name
4-butyl-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.12604 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.13332 197.5
[M+Na]+ 432.11526 207.6
[M-H]- 408.11876 206.5
[M+NH4]+ 427.15986 208.6
[M+K]+ 448.08920 200.1
[M+H-H2O]+ 392.12330 187.3
[M+HCOO]- 454.12424 211.8
[M+CH3COO]- 468.13989 207.2
[M+Na-2H]- 430.10071 190.7
[M]+ 409.12549 200.0
[M]- 409.12659 200.0
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.