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

17
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

literature stripe

Patent stripe

patents stripe