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 192.1
[M+Na]+ 409.11926 200.9
[M-H]- 385.12276 199.9
[M+NH4]+ 404.16386 203.5
[M+K]+ 425.09320 195.2
[M+H-H2O]+ 369.12730 183.6
[M+HCOO]- 431.12824 206.1
[M+CH3COO]- 445.14389 216.9
[M+Na-2H]- 407.10471 189.9
[M]+ 386.12949 196.3
[M]- 386.13059 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