CID 168083

3,5-pyrazolidinedione, 4-butyl-1,2-diphenyl-4-(hydroxymethyl)-

Structural Information

Molecular Formula
C20H22N2O3
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CO
InChI
InChI=1S/C20H22N2O3/c1-2-3-14-20(15-23)18(24)21(16-10-6-4-7-11-16)22(19(20)25)17-12-8-5-9-13-17/h4-13,23H,2-3,14-15H2,1H3
InChIKey
VCUPPSLLQJDTJC-UHFFFAOYSA-N
Compound name
4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

24
Patents

338.16306 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.17034 180.6
[M+Na]+ 361.15228 188.2
[M-H]- 337.15578 186.6
[M+NH4]+ 356.19688 194.3
[M+K]+ 377.12622 182.6
[M+H-H2O]+ 321.16032 171.2
[M+HCOO]- 383.16126 199.1
[M+CH3COO]- 397.17691 208.0
[M+Na-2H]- 359.13773 181.1
[M]+ 338.16251 181.0
[M]- 338.16361 181.0
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.