CID 3039090

42190-56-7

Structural Information

Molecular Formula
C20H20N2O4
SMILES
CC(=O)CCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CO
InChI
InChI=1S/C20H20N2O4/c1-15(24)12-13-20(14-23)18(25)21(16-8-4-2-5-9-16)22(19(20)26)17-10-6-3-7-11-17/h2-11,23H,12-14H2,1H3
InChIKey
CCDRXZCXLVZMDP-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)-4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

352.1423 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 183.7
[M+Na]+ 375.13152 195.9
[M+NH4]+ 370.17612 190.2
[M+K]+ 391.10546 189.8
[M-H]- 351.13502 186.2
[M+Na-2H]- 373.11697 191.0
[M]+ 352.14175 186.0
[M]- 352.14285 186.0
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