CID 121582

G 34764

Structural Information

Molecular Formula
C20H22N2O4S
SMILES
CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)S(=O)(=O)C)C3=CC=CC=C3
InChI
InChI=1S/C20H22N2O4S/c1-3-4-10-18-19(23)21(15-8-6-5-7-9-15)22(20(18)24)16-11-13-17(14-12-16)27(2,25)26/h5-9,11-14,18H,3-4,10H2,1-2H3
InChIKey
YAWBLMAKWZMRKS-UHFFFAOYSA-N
Compound name
4-butyl-1-(4-methylsulfonylphenyl)-2-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

386.13004 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.137316 192.1
[M+Na]+ 409.119258 200.9
[M-H]- 385.122764 199.9
[M+NH4]+ 404.163863 203.5
[M+K]+ 425.093198 195.2
[M+H-H2O]+ 369.127300 183.6
[M+HCOO]- 431.128241 206.1
[M+CH3COO]- 445.143891 216.9
[M+Na-2H]- 407.104706 189.9
[M]+ 386.12949142 196.3
[M]- 386.13058858 196.3
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

patents stripe