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 182.1
[M+Na]+ 375.13152 189.5
[M-H]- 351.13502 188.2
[M+NH4]+ 370.17612 195.0
[M+K]+ 391.10546 184.5
[M+H-H2O]+ 335.13956 172.9
[M+HCOO]- 397.14050 199.9
[M+CH3COO]- 411.15615 210.3
[M+Na-2H]- 373.11697 181.8
[M]+ 352.14175 182.6
[M]- 352.14285 182.6
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