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

0
Patents

386.13004 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.13732 192.2
[M+Na]+ 409.11926 204.6
[M+NH4]+ 404.16386 197.6
[M+K]+ 425.09320 198.2
[M-H]- 385.12276 194.8
[M+Na-2H]- 407.10471 197.9
[M]+ 386.12949 195.0
[M]- 386.13059 195.0
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

patents stripe